NPASS Natural Product

Natural Product: NPC472726

Natural Product ID:	NPC472726
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C101H104O48
Standard InCHIKey:	RBTCGDBDESONHB-ZHNDHOKGSA-N
Standard InCHI:	InChI=1S/C101H104O48/c1-111-50-27-41(28-51(112-2)70(50)121-11)91(102)145-87-79-62(39-137-94(105)44-33-55(116-6)73(124-14)81(130-20)64(44)66-46(96(107)143-79)35-57(118-8)75(126-16)83(66)132-22)141-100(136-26)89(87)147-98(109)48-37-59(120-10)77(128-18)85(134-24)68(48)140-61-38-49-69(86(135-25)78(61)129-19)139-60-32-43(31-54(115-5)72(60)123-13)93(104)149-101-90(148-99(49)110)88(146-92(103)42-29-52(113-3)71(122-12)53(30-42)114-4)80-63(142-101)40-138-95(106)45-34-56(117-7)74(125-15)82(131-21)65(45)67-47(97(108)144-80)36-58(119-9)76(127-17)84(67)133-23/h27-38,62-63,79-80,87-90,100-101H,39-40H2,1-26H3/t62-,63-,79-,80-,87+,88+,89-,90-,100+,101+/m1/s1
Canonical SMILES:	CO[C@H]1O[C@@H]2COC(=O)c3cc(OC)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(OC)c(c(c1Oc1cc2C(=O)O[C@H]4[C@@H](O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(OC)c(c(c4)OC)OC)OC(=O)c4cc(OC)c(c(c4c4c(C(=O)OC5)cc(c(c4OC)OC)OC)OC)OC)OC(=O)c4cc(Oc2c(c1OC)OC)c(OC)c(c4)OC)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC)cc(OC)c(c3OC)OC)OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33012	myricaria bracteata	Species	Tamaricaceae	Eukaryota				PMID[25918997]

Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Organism	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	12828466
NPT1	Others	Radical scavenging activity		IC50	>	100000	nM	18507473
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	2.1	%	22506638

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC472726 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	403
0.1-0.2	1459
0.2-0.3	2897
0.3-0.4	6429
0.4-0.5	6174
0.5-0.6	3435
0.6-0.7	4538
0.7-0.8	4433
0.8-0.85	896
0.85-0.9	194
0.9-0.95	26
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC472725
0.9535	High Similarity	NPC223534
0.9535	High Similarity	NPC240200
0.9535	High Similarity	NPC158214
0.9535	High Similarity	NPC290289
0.948	High Similarity	NPC31208
0.948	High Similarity	NPC160543
0.948	High Similarity	NPC93065
0.948	High Similarity	NPC472720
0.948	High Similarity	NPC187632
0.948	High Similarity	NPC469652
0.948	High Similarity	NPC472724
0.948	High Similarity	NPC472721
0.9477	High Similarity	NPC469649
0.9477	High Similarity	NPC260521
0.9425	High Similarity	NPC471091
0.9425	High Similarity	NPC97924
0.9425	High Similarity	NPC40078
0.9306	High Similarity	NPC469650
0.9306	High Similarity	NPC261623
0.9306	High Similarity	NPC111490
0.9213	High Similarity	NPC3474
0.92	High Similarity	NPC477083
0.92	High Similarity	NPC477081
0.9143	High Similarity	NPC65489
0.9133	High Similarity	NPC8940
0.9111	High Similarity	NPC174140
0.9106	High Similarity	NPC189312
0.9101	High Similarity	NPC477082
0.9096	High Similarity	NPC264302
0.9029	High Similarity	NPC231254
0.8966	High Similarity	NPC80956
0.896	High Similarity	NPC472723
0.8933	High Similarity	NPC201814
0.8908	High Similarity	NPC472387
0.8889	High Similarity	NPC477165
0.8876	High Similarity	NPC473618
0.8851	High Similarity	NPC297574
0.8837	High Similarity	NPC52353
0.882	High Similarity	NPC269625
0.882	High Similarity	NPC179947
0.8817	High Similarity	NPC414831
0.88	High Similarity	NPC476621
0.88	High Similarity	NPC476620
0.88	High Similarity	NPC476623
0.88	High Similarity	NPC475261
0.88	High Similarity	NPC476619
0.88	High Similarity	NPC476618
0.88	High Similarity	NPC476622
0.8795	High Similarity	NPC222185
0.8786	High Similarity	NPC475155
0.8779	High Similarity	NPC476180
0.8771	High Similarity	NPC119094
0.8771	High Similarity	NPC7839
0.8771	High Similarity	NPC269046
0.8771	High Similarity	NPC173872
0.8771	High Similarity	NPC142291
0.8764	High Similarity	NPC475352
0.8764	High Similarity	NPC473686
0.8764	High Similarity	NPC221140
0.8764	High Similarity	NPC229817
0.8764	High Similarity	NPC475220
0.8757	High Similarity	NPC129533
0.8757	High Similarity	NPC123259
0.8757	High Similarity	NPC476203
0.875	High Similarity	NPC471030
0.875	High Similarity	NPC470450
0.875	High Similarity	NPC473895
0.8736	High Similarity	NPC473550
0.8728	High Similarity	NPC475434
0.8728	High Similarity	NPC293004
0.8728	High Similarity	NPC194483
0.8721	High Similarity	NPC43918
0.8721	High Similarity	NPC261411
0.8721	High Similarity	NPC190204
0.8715	High Similarity	NPC475179
0.8715	High Similarity	NPC237202
0.8708	High Similarity	NPC49690
0.8706	High Similarity	NPC478199
0.8701	High Similarity	NPC470453
0.8701	High Similarity	NPC164047
0.8701	High Similarity	NPC470452
0.8701	High Similarity	NPC470448
0.8693	High Similarity	NPC477882
0.8693	High Similarity	NPC477880
0.8686	High Similarity	NPC102028
0.8681	High Similarity	NPC476358
0.8678	High Similarity	NPC5786
0.8678	High Similarity	NPC473697
0.8678	High Similarity	NPC38438
0.8678	High Similarity	NPC102851
0.8678	High Similarity	NPC472386
0.8671	High Similarity	NPC61791
0.8671	High Similarity	NPC149300
0.8663	High Similarity	NPC475214
0.8659	High Similarity	NPC112380
0.8659	High Similarity	NPC104910
0.8659	High Similarity	NPC474093
0.8659	High Similarity	NPC87583
0.8652	High Similarity	NPC475662
0.8652	High Similarity	NPC473631
0.8652	High Similarity	NPC293227
0.8652	High Similarity	NPC473717
0.8644	High Similarity	NPC84494
0.8644	High Similarity	NPC185275
0.8644	High Similarity	NPC245059
0.8636	High Similarity	NPC67629
0.8636	High Similarity	NPC79736
0.8636	High Similarity	NPC472991
0.8636	High Similarity	NPC472992
0.8631	High Similarity	NPC301897
0.8629	High Similarity	NPC219600
0.8629	High Similarity	NPC88560
0.8629	High Similarity	NPC166674
0.8629	High Similarity	NPC172033
0.8629	High Similarity	NPC175230
0.8629	High Similarity	NPC46640
0.8629	High Similarity	NPC34436
0.8629	High Similarity	NPC263119
0.8621	High Similarity	NPC47521
0.8621	High Similarity	NPC476365
0.8621	High Similarity	NPC470272
0.8621	High Similarity	NPC44558
0.8613	High Similarity	NPC311389
0.8613	High Similarity	NPC135345
0.8613	High Similarity	NPC249977
0.8613	High Similarity	NPC470271
0.8611	High Similarity	NPC97817
0.8611	High Similarity	NPC105591
0.8611	High Similarity	NPC72554
0.8611	High Similarity	NPC30011
0.8605	High Similarity	NPC280893
0.8605	High Similarity	NPC477884
0.8605	High Similarity	NPC15358
0.8603	High Similarity	NPC460984
0.8603	High Similarity	NPC470713
0.8603	High Similarity	NPC21359
0.8603	High Similarity	NPC470717
0.8603	High Similarity	NPC470455
0.8603	High Similarity	NPC470416
0.8603	High Similarity	NPC25946
0.8603	High Similarity	NPC472722
0.8603	High Similarity	NPC470720
0.8603	High Similarity	NPC470451
0.8596	High Similarity	NPC117668
0.8596	High Similarity	NPC469371
0.8588	High Similarity	NPC267549
0.8588	High Similarity	NPC265380
0.858	High Similarity	NPC146803
0.858	High Similarity	NPC142996
0.8571	High Similarity	NPC67134
0.8571	High Similarity	NPC267254
0.8571	High Similarity	NPC47140
0.8571	High Similarity	NPC288152
0.8571	High Similarity	NPC100251
0.8571	High Similarity	NPC9002
0.8571	High Similarity	NPC156977
0.8571	High Similarity	NPC257011
0.8571	High Similarity	NPC137871
0.8563	High Similarity	NPC472383
0.8563	High Similarity	NPC198125
0.8563	High Similarity	NPC197708
0.8563	High Similarity	NPC472381
0.8563	High Similarity	NPC183036
0.8563	High Similarity	NPC95421
0.8563	High Similarity	NPC658
0.8556	High Similarity	NPC473554
0.8556	High Similarity	NPC295625
0.8556	High Similarity	NPC241847
0.8556	High Similarity	NPC470719
0.8555	High Similarity	NPC175793
0.8547	High Similarity	NPC199172
0.8547	High Similarity	NPC156785
0.8547	High Similarity	NPC470449
0.8547	High Similarity	NPC241781
0.8547	High Similarity	NPC470446
0.8547	High Similarity	NPC470718
0.8547	High Similarity	NPC473883
0.8547	High Similarity	NPC297503
0.8547	High Similarity	NPC36138
0.8547	High Similarity	NPC162394
0.8547	High Similarity	NPC97119
0.8547	High Similarity	NPC135831
0.8547	High Similarity	NPC470447
0.8547	High Similarity	NPC35924
0.8547	High Similarity	NPC470445
0.8547	High Similarity	NPC132111
0.8547	High Similarity	NPC150977
0.8539	High Similarity	NPC324742
0.8538	High Similarity	NPC319749
0.8531	High Similarity	NPC472380
0.8531	High Similarity	NPC472384
0.8531	High Similarity	NPC472382
0.8523	High Similarity	NPC472993
0.8523	High Similarity	NPC51774
0.8523	High Similarity	NPC477881
0.8523	High Similarity	NPC236191
0.8523	High Similarity	NPC163165
0.8523	High Similarity	NPC98583
0.8523	High Similarity	NPC204693

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC472726 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	403
0.1-0.2	978
0.2-0.3	1882
0.3-0.4	2731
0.4-0.5	1878
0.5-0.6	817
0.6-0.7	333
0.7-0.8	114
0.8-0.85	25
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8409	Intermediate Similarity	NPD7472	Approved
0.8409	Intermediate Similarity	NPD7074	Phase 3
0.8398	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8372	Intermediate Similarity	NPD5494	Approved
0.8371	Intermediate Similarity	NPD7808	Phase 3
0.8352	Intermediate Similarity	NPD7054	Approved
0.8352	Intermediate Similarity	NPD5844	Phase 1
0.8324	Intermediate Similarity	NPD8312	Approved
0.8324	Intermediate Similarity	NPD8313	Approved
0.8268	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD7251	Discontinued
0.8198	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8156	Intermediate Similarity	NPD6797	Phase 2
0.8135	Intermediate Similarity	NPD8151	Discontinued
0.8114	Intermediate Similarity	NPD6959	Discontinued
0.8108	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.809	Intermediate Similarity	NPD3818	Discontinued
0.8081	Intermediate Similarity	NPD7819	Suspended
0.8079	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD6166	Phase 2
0.8068	Intermediate Similarity	NPD6232	Discontinued
0.8047	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8034	Intermediate Similarity	NPD7473	Discontinued
0.7977	Intermediate Similarity	NPD1465	Phase 2
0.7977	Intermediate Similarity	NPD8455	Phase 2
0.7944	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD3817	Phase 2
0.7889	Intermediate Similarity	NPD7228	Approved
0.7877	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD1934	Approved
0.7814	Intermediate Similarity	NPD7240	Approved
0.7809	Intermediate Similarity	NPD7199	Phase 2
0.7784	Intermediate Similarity	NPD7768	Phase 2
0.7778	Intermediate Similarity	NPD7783	Phase 2
0.7778	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2801	Approved
0.7722	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD6559	Discontinued
0.7714	Intermediate Similarity	NPD37	Approved
0.7684	Intermediate Similarity	NPD4966	Approved
0.7684	Intermediate Similarity	NPD4965	Approved
0.7684	Intermediate Similarity	NPD4967	Phase 2
0.767	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD3787	Discontinued
0.7657	Intermediate Similarity	NPD7411	Suspended
0.7653	Intermediate Similarity	NPD7871	Phase 2
0.7653	Intermediate Similarity	NPD7870	Phase 2
0.764	Intermediate Similarity	NPD3749	Approved
0.764	Intermediate Similarity	NPD7075	Discontinued
0.7627	Intermediate Similarity	NPD5402	Approved
0.7627	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD3926	Phase 2
0.7602	Intermediate Similarity	NPD7698	Approved
0.7602	Intermediate Similarity	NPD7696	Phase 3
0.7602	Intermediate Similarity	NPD7435	Discontinued
0.7602	Intermediate Similarity	NPD7697	Approved
0.7598	Intermediate Similarity	NPD6234	Discontinued
0.7596	Intermediate Similarity	NPD3751	Discontinued
0.756	Intermediate Similarity	NPD2796	Approved
0.7553	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD1933	Approved
0.7514	Intermediate Similarity	NPD1247	Approved
0.75	Intermediate Similarity	NPD919	Approved
0.7486	Intermediate Similarity	NPD3882	Suspended
0.7463	Intermediate Similarity	NPD7874	Approved
0.7463	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD6799	Approved
0.745	Intermediate Similarity	NPD7701	Phase 2
0.7449	Intermediate Similarity	NPD6780	Approved
0.7449	Intermediate Similarity	NPD6778	Approved
0.7449	Intermediate Similarity	NPD6776	Approved
0.7449	Intermediate Similarity	NPD6782	Approved
0.7449	Intermediate Similarity	NPD6781	Approved
0.7449	Intermediate Similarity	NPD6777	Approved
0.7449	Intermediate Similarity	NPD6779	Approved
0.7433	Intermediate Similarity	NPD7685	Pre-registration
0.7416	Intermediate Similarity	NPD6801	Discontinued
0.7401	Intermediate Similarity	NPD6599	Discontinued
0.7401	Intermediate Similarity	NPD4380	Phase 2
0.7396	Intermediate Similarity	NPD3748	Approved
0.7386	Intermediate Similarity	NPD1653	Approved
0.7356	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD7700	Phase 2
0.7347	Intermediate Similarity	NPD7699	Phase 2
0.7286	Intermediate Similarity	NPD6823	Phase 2
0.7273	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1549	Phase 2
0.7257	Intermediate Similarity	NPD1511	Approved
0.7257	Intermediate Similarity	NPD7390	Discontinued
0.7255	Intermediate Similarity	NPD7801	Approved
0.7247	Intermediate Similarity	NPD7458	Discontinued
0.7238	Intermediate Similarity	NPD5353	Approved
0.7232	Intermediate Similarity	NPD5403	Approved
0.7232	Intermediate Similarity	NPD920	Approved
0.7216	Intermediate Similarity	NPD2533	Approved
0.7216	Intermediate Similarity	NPD5401	Approved
0.7216	Intermediate Similarity	NPD2532	Approved
0.7216	Intermediate Similarity	NPD2534	Approved
0.7216	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD8320	Phase 1
0.7214	Intermediate Similarity	NPD8319	Approved
0.7209	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD5006	Approved
0.72	Intermediate Similarity	NPD5005	Approved
0.7194	Intermediate Similarity	NPD6535	Approved
0.7194	Intermediate Similarity	NPD6534	Approved
0.7184	Intermediate Similarity	NPD3750	Approved
0.7175	Intermediate Similarity	NPD1512	Approved
0.7164	Intermediate Similarity	NPD7680	Approved
0.7151	Intermediate Similarity	NPD3226	Approved
0.7151	Intermediate Similarity	NPD5242	Approved
0.715	Intermediate Similarity	NPD8150	Discontinued
0.7136	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8127	Discontinued
0.7126	Intermediate Similarity	NPD1243	Approved
0.7126	Intermediate Similarity	NPD6832	Phase 2
0.7119	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7229	Phase 3
0.7085	Intermediate Similarity	NPD4420	Approved
0.7062	Intermediate Similarity	NPD8434	Phase 2
0.7056	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD2935	Discontinued
0.705	Intermediate Similarity	NPD8285	Discontinued
0.7041	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD6674	Discontinued
0.7022	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD447	Suspended
0.7015	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD7266	Discontinued
0.7011	Intermediate Similarity	NPD2346	Discontinued
0.7006	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD1510	Phase 2
0.6989	Remote Similarity	NPD4628	Phase 3
0.6978	Remote Similarity	NPD6386	Approved
0.6978	Remote Similarity	NPD6385	Approved
0.697	Remote Similarity	NPD6213	Phase 3
0.697	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6212	Phase 3
0.6943	Remote Similarity	NPD7549	Discontinued
0.6931	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD230	Phase 1
0.6893	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD7003	Approved
0.6889	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.686	Remote Similarity	NPD1240	Approved
0.6859	Remote Similarity	NPD7177	Discontinued
0.6859	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD5408	Approved
0.6857	Remote Similarity	NPD1551	Phase 2
0.6857	Remote Similarity	NPD5405	Approved
0.6857	Remote Similarity	NPD5406	Approved
0.6857	Remote Similarity	NPD5404	Approved
0.6854	Remote Similarity	NPD6190	Approved
0.6845	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD7097	Phase 1
0.6825	Remote Similarity	NPD5711	Approved
0.6825	Remote Similarity	NPD5710	Approved
0.6818	Remote Similarity	NPD4287	Approved
0.6812	Remote Similarity	NPD7584	Approved
0.68	Remote Similarity	NPD2799	Discontinued
0.6798	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD6273	Approved
0.6789	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6789	Remote Similarity	NPD8059	Phase 3
0.6786	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD1607	Approved
0.6753	Remote Similarity	NPD5953	Discontinued
0.6745	Remote Similarity	NPD7930	Approved
0.6736	Remote Similarity	NPD8156	Discontinued
0.6736	Remote Similarity	NPD7286	Phase 2
0.6733	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD7583	Approved
0.6728	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD3705	Approved
0.6705	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD6233	Phase 2
0.6699	Remote Similarity	NPD7585	Approved
0.6684	Remote Similarity	NPD8099	Discontinued
0.6684	Remote Similarity	NPD4288	Approved
0.6684	Remote Similarity	NPD8251	Approved
0.6684	Remote Similarity	NPD8252	Approved
0.6683	Remote Similarity	NPD6843	Phase 3
0.6683	Remote Similarity	NPD6842	Approved
0.6683	Remote Similarity	NPD6841	Approved
0.6667	Remote Similarity	NPD943	Approved
0.6667	Remote Similarity	NPD6099	Approved
0.6667	Remote Similarity	NPD1613	Approved
0.6667	Remote Similarity	NPD2438	Suspended

Structure

NPC472726 OpenBabel07101719392D 149162 0 0 1 0 0 0 0 0999 V2000 -14.7169 -3.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1662 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -7.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 -2.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 4.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9639 -11.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -5.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9505 -7.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 -7.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4658 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7169 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4425 -5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 3.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5495 -11.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -8.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6511 -9.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -8.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9151 2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2146 2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7343 -10.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -9.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7233 -9.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -8.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0649 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0649 -3.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0164 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1662 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 -5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 -3.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5170 -9.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -5.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5388 -6.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -6.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6155 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1657 -6.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1662 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 -4.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7936 -8.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -4.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6110 -6.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -5.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7653 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8667 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0164 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 -5.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -4.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 3.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1945 -9.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -5.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2807 -6.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -7.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6155 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 2.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6155 -5.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3593 -2.3229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7477 -8.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4252 -7.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -5.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9151 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8667 -0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1486 -9.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -6.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0949 -7.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -7.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7653 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4658 -4.9088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4909 -2.8137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4252 -8.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 -6.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1672 -8.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -6.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9151 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4658 -3.9270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3411 -2.3229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6155 -3.4361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3411 -1.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3160 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -3.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8659 -8.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -3.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2461 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -4.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7653 -1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7653 -3.9270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4909 -0.8502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4658 -1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -4.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 1.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 -8.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -3.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0178 -4.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 -5.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9151 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7169 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0164 0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 -6.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 -3.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 4.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9179 -10.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 -6.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2085 -6.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -7.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4658 0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7169 -0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 -5.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 3.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8261 -10.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -7.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8369 -8.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 -8.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7653 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2146 1.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3793 -8.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -7.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9814 -9.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -7.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0649 0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9151 -3.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2590 -7.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -2.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 1.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0649 -0.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7653 -4.9088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 -1.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4464 -4.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 -3.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3160 -3.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -2.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6155 -2.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 -1.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1111 1 0 0 0 0 2112 1 0 0 0 0 3113 1 0 0 0 0 4114 1 0 0 0 0 5115 1 0 0 0 0 6116 1 0 0 0 0 7117 1 0 0 0 0 8118 1 0 0 0 0 9119 1 0 0 0 0 10120 1 0 0 0 0 11121 1 0 0 0 0 12122 1 0 0 0 0 13123 1 0 0 0 0 14124 1 0 0 0 0 15125 1 0 0 0 0 16126 1 0 0 0 0 17127 1 0 0 0 0 18128 1 0 0 0 0 19129 1 0 0 0 0 20130 1 0 0 0 0 21131 1 0 0 0 0 22132 1 0 0 0 0 23133 1 0 0 0 0 24134 1 0 0 0 0 25135 1 0 0 0 0 26136 1 0 0 0 0 27 41 2 0 0 0 0 27 50 1 0 0 0 0 28 41 1 0 0 0 0 28 51 2 0 0 0 0 29 42 2 0 0 0 0 29 52 1 0 0 0 0 30 42 1 0 0 0 0 30 53 2 0 0 0 0 31 43 2 0 0 0 0 31 54 1 0 0 0 0 32 43 1 0 0 0 0 32 60 2 0 0 0 0 33 44 2 0 0 0 0 33 55 1 0 0 0 0 34 45 2 0 0 0 0 34 56 1 0 0 0 0 35 46 2 0 0 0 0 35 57 1 0 0 0 0 36 47 2 0 0 0 0 36 58 1 0 0 0 0 37 48 2 0 0 0 0 37 59 1 0 0 0 0 38 49 2 0 0 0 0 38 61 1 0 0 0 0 39137 1 0 0 0 0 40138 1 0 0 0 0 41 91 1 0 0 0 0 42 92 1 0 0 0 0 43 93 1 0 0 0 0 44 64 1 0 0 0 0 44 94 1 0 0 0 0 45 65 1 0 0 0 0 45 95 1 0 0 0 0 46 66 1 0 0 0 0 46 96 1 0 0 0 0 47 67 1 0 0 0 0 47 97 1 0 0 0 0 48 68 1 0 0 0 0 48 98 1 0 0 0 0 49 69 1 0 0 0 0 49 99 1 0 0 0 0 50 70 2 0 0 0 0 50111 1 0 0 0 0 51 70 1 0 0 0 0 51112 1 0 0 0 0 52 71 2 0 0 0 0 52113 1 0 0 0 0 53 71 1 0 0 0 0 53114 1 0 0 0 0 54 72 2 0 0 0 0 54115 1 0 0 0 0 55 73 2 0 0 0 0 55116 1 0 0 0 0 56 74 2 0 0 0 0 56117 1 0 0 0 0 57 75 2 0 0 0 0 57118 1 0 0 0 0 58 76 2 0 0 0 0 58119 1 0 0 0 0 59 77 2 0 0 0 0 59120 1 0 0 0 0 60 72 1 0 0 0 0 60139 1 0 0 0 0 61 78 2 0 0 0 0 61140 1 0 0 0 0 62 39 1 6 0 0 0 62 79 1 0 0 0 0 62141 1 0 0 0 0 63 40 1 6 0 0 0 63 80 1 0 0 0 0 63142 1 0 0 0 0 64 66 1 0 0 0 0 64 81 2 0 0 0 0 65 67 1 0 0 0 0 65 82 2 0 0 0 0 66 83 2 0 0 0 0 67 84 2 0 0 0 0 68 85 2 0 0 0 0 68140 1 0 0 0 0 69 86 2 0 0 0 0 69139 1 0 0 0 0 70121 1 0 0 0 0 71122 1 0 0 0 0 72123 1 0 0 0 0 73 81 1 0 0 0 0 73124 1 0 0 0 0 74 82 1 0 0 0 0 74125 1 0 0 0 0 75 83 1 0 0 0 0 75126 1 0 0 0 0 76 84 1 0 0 0 0 76127 1 0 0 0 0 77 85 1 0 0 0 0 77128 1 0 0 0 0 78 86 1 0 0 0 0 78129 1 0 0 0 0 79 87 1 0 0 0 0 79143 1 1 0 0 0 80 88 1 0 0 0 0 80144 1 1 0 0 0 81130 1 0 0 0 0 82131 1 0 0 0 0 83132 1 0 0 0 0 84133 1 0 0 0 0 85134 1 0 0 0 0 86135 1 0 0 0 0 87 89 1 0 0 0 0 87145 1 6 0 0 0 88 90 1 0 0 0 0 88146 1 6 0 0 0 89100 1 0 0 0 0 89147 1 1 0 0 0 90101 1 0 0 0 0 90148 1 1 0 0 0 91102 2 0 0 0 0 91145 1 0 0 0 0 92103 2 0 0 0 0 92146 1 0 0 0 0 93104 2 0 0 0 0 93149 1 0 0 0 0 94105 2 0 0 0 0 94137 1 0 0 0 0 95106 2 0 0 0 0 95138 1 0 0 0 0 96107 2 0 0 0 0 96143 1 0 0 0 0 97108 2 0 0 0 0 97144 1 0 0 0 0 98109 2 0 0 0 0 98147 1 0 0 0 0 99110 2 0 0 0 0 99148 1 0 0 0 0 100136 1 1 0 0 0 100141 1 0 0 0 0 101142 1 6 0 0 0 101149 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3581895
ZINC

Physicochemical Properties

Molecular Weight:	2084.57
ALogP:	-2.8987
MLogP:	7.29
XLogP:	5.344
# Rotatable Bonds:	63
Polar Surface Area:	513.6
# H-Bond Aceptor:	21
# H-Bond Donor:	0
# Rings:	14
# Heavy Atoms:	149

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General Info & Identifiers & Properties
Structure MOL file
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