NPASS Natural Product

Natural Product: NPC260521

Natural Product ID:	NPC260521
Common Name:	Nilotinin M4
IUPAC Name:
Synonyms:	Nilotinin M4
Molecular Formula:	C48H32O31
Standard InCHIKey:	YIECMEYDMBZCPR-AAUHFVRHSA-N
Standard InCHI:	InChI=1S/C48H32O31/c49-16-1-10(2-17(50)27(16)55)43(67)77-40-39-24(9-72-45(69)12-5-19(52)29(57)33(61)25(12)26-13(46(70)76-39)6-20(53)30(58)34(26)62)75-48-41(40)78-47(71)15-8-23(74-37-14(42(65)66)7-21(54)31(59)35(37)63)32(60)36(64)38(15)73-22-4-11(44(68)79-48)3-18(51)28(22)56/h1-8,24,39-41,48-64H,9H2,(H,65,66)/t24-,39-,40+,41-,48+/m1/s1
Canonical SMILES:	O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2c(Oc3cc1cc(O)c3O)c(O)c(c(c2)Oc1c(cc(c(c1O)O)O)C(=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O
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
NPO20417	Tamarix nilotica	Species	Tamaricaceae	Eukaryota				PMID[20405847]
NPO33012	myricaria bracteata	Species	Tamaricaceae	Eukaryota				PMID[25918997]

Biological Activity

Activity Type	# Activity
IC50	2
Others	4

Activity Type	# Activity
Cell Line	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	3160	nM	12828466
NPT116	Cell Line	HL-60	Homo sapiens	CC50	=	30600	nM	9213587
NPT2385	Cell Line	HSC-3	Homo sapiens	CC50	=	57000	nM	DrugMatrix in vitro pharmacology data
NPT2394	Cell Line	HSC-4	Homo sapiens	CC50	=	62000	nM	17845002
NPT924	Cell Line	HSC-2	Homo sapiens	CC50	=	35000	nM	7506311
NPT2	Others	Unspecified		IC50	=	37960	nM	24856903

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 NPC260521 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	377
0.1-0.2	1417
0.2-0.3	2844
0.3-0.4	6213
0.4-0.5	6186
0.5-0.6	3433
0.6-0.7	3991
0.7-0.8	4390
0.8-0.85	1439
0.85-0.9	511
0.9-0.95	62
0.95-1	26

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC469649
0.9942	High Similarity	NPC240200
0.9942	High Similarity	NPC223534
0.9942	High Similarity	NPC290289
0.9942	High Similarity	NPC158214
0.9884	High Similarity	NPC31208
0.9884	High Similarity	NPC472721
0.9884	High Similarity	NPC93065
0.9884	High Similarity	NPC469652
0.9884	High Similarity	NPC160543
0.9884	High Similarity	NPC187632
0.9884	High Similarity	NPC472724
0.9884	High Similarity	NPC472720
0.9827	High Similarity	NPC40078
0.9827	High Similarity	NPC97924
0.9827	High Similarity	NPC471091
0.9825	High Similarity	NPC261623
0.9825	High Similarity	NPC111490
0.9825	High Similarity	NPC469650
0.9653	High Similarity	NPC65489
0.9649	High Similarity	NPC8940
0.9605	High Similarity	NPC189312
0.9605	High Similarity	NPC3474
0.9598	High Similarity	NPC477083
0.9598	High Similarity	NPC477081
0.9538	High Similarity	NPC231254
0.9497	High Similarity	NPC174140
0.9492	High Similarity	NPC477082
0.9477	High Similarity	NPC472725
0.9477	High Similarity	NPC80956
0.9477	High Similarity	NPC472726
0.9379	High Similarity	NPC264302
0.936	High Similarity	NPC472723
0.9322	High Similarity	NPC201814
0.9318	High Similarity	NPC269625
0.9249	High Similarity	NPC297574
0.9235	High Similarity	NPC43918
0.9235	High Similarity	NPC190204
0.9235	High Similarity	NPC261411
0.9209	High Similarity	NPC179947
0.9195	High Similarity	NPC476618
0.9195	High Similarity	NPC476619
0.9195	High Similarity	NPC476622
0.9195	High Similarity	NPC476620
0.9195	High Similarity	NPC476621
0.9195	High Similarity	NPC476623
0.9181	High Similarity	NPC149300
0.9167	High Similarity	NPC476358
0.9157	High Similarity	NPC269046
0.9157	High Similarity	NPC173872
0.9157	High Similarity	NPC7839
0.9157	High Similarity	NPC473618
0.9157	High Similarity	NPC142291
0.9157	High Similarity	NPC119094
0.9148	High Similarity	NPC129533
0.9148	High Similarity	NPC123259
0.9143	High Similarity	NPC471030
0.9138	High Similarity	NPC472991
0.9138	High Similarity	NPC472992
0.9128	High Similarity	NPC47521
0.9123	High Similarity	NPC470271
0.9123	High Similarity	NPC311389
0.9101	High Similarity	NPC237202
0.9101	High Similarity	NPC475179
0.9096	High Similarity	NPC49690
0.9086	High Similarity	NPC472387
0.907	High Similarity	NPC198125
0.907	High Similarity	NPC95421
0.9064	High Similarity	NPC175793
0.9045	High Similarity	NPC104910
0.9045	High Similarity	NPC112380
0.9045	High Similarity	NPC474093
0.904	High Similarity	NPC297503
0.904	High Similarity	NPC135831
0.904	High Similarity	NPC97119
0.904	High Similarity	NPC476203
0.9029	High Similarity	NPC67629
0.9029	High Similarity	NPC79736
0.9023	High Similarity	NPC172033
0.9023	High Similarity	NPC473550
0.9023	High Similarity	NPC88560
0.9023	High Similarity	NPC175230
0.9022	High Similarity	NPC470450
0.9017	High Similarity	NPC149011
0.9017	High Similarity	NPC476365
0.9017	High Similarity	NPC204937
0.9017	High Similarity	NPC470272
0.9012	High Similarity	NPC473818
0.8994	High Similarity	NPC105591
0.8989	High Similarity	NPC470416
0.8989	High Similarity	NPC472722
0.8983	High Similarity	NPC469371
0.8977	High Similarity	NPC265380
0.8977	High Similarity	NPC267549
0.8966	High Similarity	NPC67134
0.8966	High Similarity	NPC47140
0.8966	High Similarity	NPC100251
0.8966	High Similarity	NPC102851
0.8966	High Similarity	NPC5786
0.8939	High Similarity	NPC221140
0.8939	High Similarity	NPC229817
0.8939	High Similarity	NPC475220
0.8939	High Similarity	NPC473686
0.8939	High Similarity	NPC475352
0.8933	High Similarity	NPC132111
0.8933	High Similarity	NPC36138
0.8933	High Similarity	NPC470718
0.8933	High Similarity	NPC35924
0.8933	High Similarity	NPC473631
0.8933	High Similarity	NPC473717
0.8933	High Similarity	NPC293227
0.8933	High Similarity	NPC475662
0.8933	High Similarity	NPC199172
0.8927	High Similarity	NPC185275
0.8914	High Similarity	NPC34436
0.8914	High Similarity	NPC263119
0.8914	High Similarity	NPC472993
0.8914	High Similarity	NPC219600
0.8914	High Similarity	NPC166674
0.8914	High Similarity	NPC98583
0.8914	High Similarity	NPC46640
0.8908	High Similarity	NPC471416
0.8908	High Similarity	NPC181778
0.8908	High Similarity	NPC224462
0.8908	High Similarity	NPC34287
0.8902	High Similarity	NPC31034
0.8889	High Similarity	NPC14030
0.8889	High Similarity	NPC30011
0.8889	High Similarity	NPC72554
0.8889	High Similarity	NPC97817
0.8889	High Similarity	NPC291957
0.8883	High Similarity	NPC21359
0.8883	High Similarity	NPC25946
0.8883	High Similarity	NPC318119
0.8883	High Similarity	NPC470717
0.8883	High Similarity	NPC470455
0.8883	High Similarity	NPC470451
0.8883	High Similarity	NPC470713
0.8883	High Similarity	NPC470720
0.8883	High Similarity	NPC460984
0.8876	High Similarity	NPC53680
0.8876	High Similarity	NPC470452
0.8876	High Similarity	NPC125352
0.8876	High Similarity	NPC470453
0.8876	High Similarity	NPC208797
0.8876	High Similarity	NPC170203
0.8876	High Similarity	NPC164047
0.8876	High Similarity	NPC117668
0.8876	High Similarity	NPC470448
0.887	High Similarity	NPC113836
0.887	High Similarity	NPC196127
0.887	High Similarity	NPC471789
0.887	High Similarity	NPC37668
0.887	High Similarity	NPC253521
0.887	High Similarity	NPC258044
0.887	High Similarity	NPC267680
0.887	High Similarity	NPC217387
0.887	High Similarity	NPC293626
0.8864	High Similarity	NPC142996
0.8864	High Similarity	NPC102028
0.8857	High Similarity	NPC48773
0.8857	High Similarity	NPC205076
0.8857	High Similarity	NPC211594
0.8857	High Similarity	NPC472386
0.8857	High Similarity	NPC65333
0.8857	High Similarity	NPC307518
0.8857	High Similarity	NPC259152
0.8857	High Similarity	NPC172807
0.8857	High Similarity	NPC3583
0.8857	High Similarity	NPC254540
0.8851	High Similarity	NPC183036
0.8851	High Similarity	NPC658
0.8851	High Similarity	NPC471457
0.8851	High Similarity	NPC170675
0.8851	High Similarity	NPC197708
0.8851	High Similarity	NPC112755
0.884	High Similarity	NPC41845
0.8837	High Similarity	NPC470898
0.8833	High Similarity	NPC470719
0.8833	High Similarity	NPC87583
0.8833	High Similarity	NPC295625
0.8833	High Similarity	NPC473554
0.8827	High Similarity	NPC470449
0.8827	High Similarity	NPC156785
0.8827	High Similarity	NPC321916
0.8827	High Similarity	NPC241781
0.8827	High Similarity	NPC150977
0.8827	High Similarity	NPC470447
0.8827	High Similarity	NPC470446
0.8827	High Similarity	NPC470445
0.8827	High Similarity	NPC162394
0.8824	High Similarity	NPC104222
0.8824	High Similarity	NPC114791
0.8824	High Similarity	NPC318826
0.8824	High Similarity	NPC210501
0.8824	High Similarity	NPC141331
0.882	High Similarity	NPC245059
0.882	High Similarity	NPC212290
0.882	High Similarity	NPC324742
0.882	High Similarity	NPC84494

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC260521 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	381
0.1-0.2	971
0.2-0.3	1972
0.3-0.4	2671
0.4-0.5	1812
0.5-0.6	883
0.6-0.7	313
0.7-0.8	126
0.8-0.85	21
0.85-0.9	11
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8778	High Similarity	NPD8397	Clinical (unspecified phase)
0.8757	High Similarity	NPD4338	Clinical (unspecified phase)
0.8706	High Similarity	NPD4868	Clinical (unspecified phase)
0.8693	High Similarity	NPD7472	Approved
0.8693	High Similarity	NPD7074	Phase 3
0.8644	High Similarity	NPD7993	Clinical (unspecified phase)
0.8636	High Similarity	NPD7054	Approved
0.8603	High Similarity	NPD8312	Approved
0.8603	High Similarity	NPD8313	Approved
0.858	High Similarity	NPD3818	Discontinued
0.8547	High Similarity	NPD7808	Phase 3
0.8492	Intermediate Similarity	NPD7251	Discontinued
0.8436	Intermediate Similarity	NPD6797	Phase 2
0.8427	Intermediate Similarity	NPD5844	Phase 1
0.8378	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8372	Intermediate Similarity	NPD1465	Phase 2
0.8362	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8362	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8362	Intermediate Similarity	NPD6166	Phase 2
0.8333	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD8151	Discontinued
0.8249	Intermediate Similarity	NPD6232	Discontinued
0.8212	Intermediate Similarity	NPD7473	Discontinued
0.8208	Intermediate Similarity	NPD1934	Approved
0.8192	Intermediate Similarity	NPD6959	Discontinued
0.8167	Intermediate Similarity	NPD7228	Approved
0.8161	Intermediate Similarity	NPD2801	Approved
0.8122	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8057	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8057	Intermediate Similarity	NPD7819	Suspended
0.8057	Intermediate Similarity	NPD8455	Phase 2
0.8056	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD6559	Discontinued
0.7978	Intermediate Similarity	NPD6234	Discontinued
0.7966	Intermediate Similarity	NPD7768	Phase 2
0.794	Intermediate Similarity	NPD7783	Phase 2
0.794	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD5494	Approved
0.7921	Intermediate Similarity	NPD7075	Discontinued
0.7921	Intermediate Similarity	NPD3749	Approved
0.7914	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD3817	Phase 2
0.7889	Intermediate Similarity	NPD7199	Phase 2
0.7874	Intermediate Similarity	NPD1653	Approved
0.7869	Intermediate Similarity	NPD3751	Discontinued
0.7865	Intermediate Similarity	NPD3882	Suspended
0.7857	Intermediate Similarity	NPD7435	Discontinued
0.7845	Intermediate Similarity	NPD3787	Discontinued
0.7817	Intermediate Similarity	NPD7870	Phase 2
0.7817	Intermediate Similarity	NPD7871	Phase 2
0.7809	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7809	Intermediate Similarity	NPD5402	Approved
0.7802	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7797	Intermediate Similarity	NPD37	Approved
0.7796	Intermediate Similarity	NPD7240	Approved
0.7796	Intermediate Similarity	NPD7685	Pre-registration
0.7784	Intermediate Similarity	NPD4380	Phase 2
0.7765	Intermediate Similarity	NPD4965	Approved
0.7765	Intermediate Similarity	NPD4967	Phase 2
0.7765	Intermediate Similarity	NPD4966	Approved
0.7753	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD1511	Approved
0.774	Intermediate Similarity	NPD7411	Suspended
0.7714	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7711	Intermediate Similarity	NPD7874	Approved
0.7704	Intermediate Similarity	NPD6778	Approved
0.7704	Intermediate Similarity	NPD6777	Approved
0.7704	Intermediate Similarity	NPD6781	Approved
0.7704	Intermediate Similarity	NPD6782	Approved
0.7704	Intermediate Similarity	NPD6776	Approved
0.7704	Intermediate Similarity	NPD6779	Approved
0.7704	Intermediate Similarity	NPD6780	Approved
0.7677	Intermediate Similarity	NPD7696	Phase 3
0.7677	Intermediate Similarity	NPD7698	Approved
0.7677	Intermediate Similarity	NPD7697	Approved
0.7657	Intermediate Similarity	NPD1512	Approved
0.7612	Intermediate Similarity	NPD7701	Phase 2
0.7558	Intermediate Similarity	NPD1549	Phase 2
0.7538	Intermediate Similarity	NPD6823	Phase 2
0.7513	Intermediate Similarity	NPD7699	Phase 2
0.7513	Intermediate Similarity	NPD7700	Phase 2
0.7512	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6801	Discontinued
0.75	Intermediate Similarity	NPD7801	Approved
0.7471	Intermediate Similarity	NPD3750	Approved
0.7457	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7449	Intermediate Similarity	NPD6534	Approved
0.7449	Intermediate Similarity	NPD6535	Approved
0.7443	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD7390	Discontinued
0.7443	Intermediate Similarity	NPD6799	Approved
0.7416	Intermediate Similarity	NPD5403	Approved
0.7413	Intermediate Similarity	NPD7680	Approved
0.7409	Intermediate Similarity	NPD8150	Discontinued
0.7401	Intermediate Similarity	NPD2533	Approved
0.7401	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD2534	Approved
0.7401	Intermediate Similarity	NPD2532	Approved
0.7389	Intermediate Similarity	NPD6599	Discontinued
0.7387	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD8320	Phase 1
0.7376	Intermediate Similarity	NPD8319	Approved
0.7333	Intermediate Similarity	NPD7458	Discontinued
0.733	Intermediate Similarity	NPD6190	Approved
0.7326	Intermediate Similarity	NPD3926	Phase 2
0.731	Intermediate Similarity	NPD230	Phase 1
0.7303	Intermediate Similarity	NPD5401	Approved
0.7303	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7266	Discontinued
0.7283	Intermediate Similarity	NPD1510	Phase 2
0.7241	Intermediate Similarity	NPD2935	Discontinued
0.7241	Intermediate Similarity	NPD2796	Approved
0.7238	Intermediate Similarity	NPD3226	Approved
0.7238	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7231	Intermediate Similarity	NPD8434	Phase 2
0.7222	Intermediate Similarity	NPD6212	Phase 3
0.7222	Intermediate Similarity	NPD6213	Phase 3
0.7222	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1247	Approved
0.7209	Intermediate Similarity	NPD1933	Approved
0.7207	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD919	Approved
0.7184	Intermediate Similarity	NPD3748	Approved
0.7178	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD4628	Phase 3
0.7151	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD1613	Approved
0.7151	Intermediate Similarity	NPD943	Approved
0.7143	Intermediate Similarity	NPD5406	Approved
0.7143	Intermediate Similarity	NPD5405	Approved
0.7143	Intermediate Similarity	NPD1551	Phase 2
0.7143	Intermediate Similarity	NPD5408	Approved
0.7143	Intermediate Similarity	NPD5404	Approved
0.7128	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD8127	Discontinued
0.7119	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD6674	Discontinued
0.7114	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD447	Suspended
0.709	Intermediate Similarity	NPD7229	Phase 3
0.7079	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD4287	Approved
0.7059	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD7584	Approved
0.7052	Intermediate Similarity	NPD1240	Approved
0.7035	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD7549	Discontinued
0.7018	Intermediate Similarity	NPD8059	Phase 3
0.7018	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD2346	Discontinued
0.7005	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD5710	Approved
0.7	Intermediate Similarity	NPD5711	Approved
0.6989	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD8166	Discontinued
0.6983	Remote Similarity	NPD7003	Approved
0.6981	Remote Similarity	NPD7930	Approved
0.6971	Remote Similarity	NPD1607	Approved
0.6959	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD5353	Approved
0.6943	Remote Similarity	NPD7177	Discontinued
0.6942	Remote Similarity	NPD5005	Approved
0.6942	Remote Similarity	NPD5006	Approved
0.694	Remote Similarity	NPD920	Approved
0.6938	Remote Similarity	NPD7585	Approved
0.6923	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5953	Discontinued
0.6907	Remote Similarity	NPD7286	Phase 2
0.6893	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.689	Remote Similarity	NPD7583	Approved
0.6879	Remote Similarity	NPD3027	Phase 3
0.6875	Remote Similarity	NPD5242	Approved
0.6854	Remote Similarity	NPD6100	Approved
0.6854	Remote Similarity	NPD6099	Approved
0.6839	Remote Similarity	NPD3764	Approved
0.6836	Remote Similarity	NPD7097	Phase 1
0.6833	Remote Similarity	NPD2800	Approved
0.6833	Remote Similarity	NPD1243	Approved
0.6829	Remote Similarity	NPD4420	Approved
0.6821	Remote Similarity	NPD6832	Phase 2
0.6821	Remote Similarity	NPD4908	Phase 1
0.6816	Remote Similarity	NPD2344	Approved
0.6813	Remote Similarity	NPD643	Clinical (unspecified phase)
0.68	Remote Similarity	NPD6233	Phase 2
0.6798	Remote Similarity	NPD2799	Discontinued
0.6796	Remote Similarity	NPD8285	Discontinued
0.6793	Remote Similarity	NPD6273	Approved
0.6789	Remote Similarity	NPD7907	Approved
0.6772	Remote Similarity	NPD4288	Approved
0.6766	Remote Similarity	NPD6842	Approved
0.6766	Remote Similarity	NPD6841	Approved
0.6766	Remote Similarity	NPD6843	Phase 3
0.6765	Remote Similarity	NPD9269	Phase 2
0.6744	Remote Similarity	NPD1203	Approved

Structure

NPC260521 OpenBabel07101718232D 79 87 0 0 1 0 0 0 0 0999 V2000 1.3660 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 -3.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -7.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 -0.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 -2.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -7.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0898 0.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8064 -4.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -7.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7096 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4279 -2.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 -1.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3715 -0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 -3.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -6.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 -2.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -5.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -6.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7321 -7.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -3.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -6.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -1.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7799 0.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 -5.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -7.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -2.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3433 -1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5071 -3.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -5.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -2.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 -1.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -7.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -8.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 1.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 1.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -4.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 0.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -5.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -2.7073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7321 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 1 10 2 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 17 2 0 0 0 0 3 11 2 0 0 0 0 3 18 1 0 0 0 0 4 11 1 0 0 0 0 4 22 2 0 0 0 0 5 12 2 0 0 0 0 5 19 1 0 0 0 0 6 13 2 0 0 0 0 6 20 1 0 0 0 0 7 14 2 0 0 0 0 7 21 1 0 0 0 0 8 15 2 0 0 0 0 8 23 1 0 0 0 0 9 72 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 12 25 1 0 0 0 0 12 45 1 0 0 0 0 13 26 1 0 0 0 0 13 46 1 0 0 0 0 14 37 1 0 0 0 0 14 42 1 0 0 0 0 15 38 1 0 0 0 0 15 47 1 0 0 0 0 16 27 2 0 0 0 0 16 49 1 0 0 0 0 17 27 1 0 0 0 0 17 50 1 0 0 0 0 18 28 2 0 0 0 0 18 51 1 0 0 0 0 19 29 2 0 0 0 0 19 52 1 0 0 0 0 20 30 2 0 0 0 0 20 53 1 0 0 0 0 21 31 2 0 0 0 0 21 54 1 0 0 0 0 22 28 1 0 0 0 0 22 73 1 0 0 0 0 23 32 2 0 0 0 0 23 74 1 0 0 0 0 24 9 1 6 0 0 0 24 39 1 0 0 0 0 24 75 1 0 0 0 0 25 26 1 0 0 0 0 25 33 2 0 0 0 0 26 34 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 34 1 0 0 0 0 30 58 1 0 0 0 0 31 35 1 0 0 0 0 31 59 1 0 0 0 0 32 36 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 74 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 1 0 0 0 40 41 1 0 0 0 0 40 77 1 6 0 0 0 41 48 1 0 0 0 0 41 78 1 1 0 0 0 42 65 2 0 0 0 0 42 66 1 0 0 0 0 43 67 2 0 0 0 0 43 77 1 0 0 0 0 44 68 2 0 0 0 0 44 79 1 0 0 0 0 45 69 2 0 0 0 0 45 72 1 0 0 0 0 46 70 2 0 0 0 0 46 76 1 0 0 0 0 47 71 2 0 0 0 0 47 78 1 0 0 0 0 48 75 1 6 0 0 0 48 79 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46833715
ChEMBL	CHEMBL1096301
ZINC

Physicochemical Properties

Molecular Weight:	1104.09
ALogP:	-8.5802
MLogP:	3.33
XLogP:	-0.327
# Rotatable Bonds:	23
Polar Surface Area:	520.17
# H-Bond Aceptor:	13
# H-Bond Donor:	17
# Rings:	9
# Heavy Atoms:	79

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