NPASS Natural Product

Natural Product: NPC41845

Natural Product ID:	NPC41845
Common Name:	E181
IUPAC Name:
Synonyms:
Molecular Formula:	C48H32O32
Standard InCHIKey:	AFGJEKPFFJLISF-XXZGJZCYSA-N
Standard InCHI:	InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)47(70,71)48(72)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26?,36-,38+,39-,46+,48?/m1/s1
Canonical SMILES:	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1C(=CC(=O)C(C1(O5)O)(O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	HerDing*
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	HerDing*
NPO15124	Herba sedi sarmentosi	NA	NA	NA	TCMID*
NPO3102	Arachniodes exilis	Species	Dryopteridaceae	Eukaryota	TCMID*
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	TCMID*
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT316	Protein Family	Protein kinase C (PKC)	Homo sapiens	IC50	=	16000	nM	10.1016/S0960-894X(01)81072-6
NPT2	Others	Unspecified		IC50	=	65000	nM	10.1016/S0960-894X(01)81072-6

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 NPC41845 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	374
0.1-0.2	1382
0.2-0.3	2944
0.3-0.4	5863
0.4-0.5	6719
0.5-0.6	3733
0.6-0.7	4703
0.7-0.8	4312
0.8-0.85	747
0.85-0.9	109
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9483	High Similarity	NPC472722
0.904	High Similarity	NPC170203
0.9016	High Similarity	NPC3474
0.8895	High Similarity	NPC469651
0.8846	High Similarity	NPC201814
0.884	High Similarity	NPC469649
0.884	High Similarity	NPC260521
0.8791	High Similarity	NPC240200
0.8791	High Similarity	NPC223534
0.8791	High Similarity	NPC158214
0.8791	High Similarity	NPC290289
0.8785	High Similarity	NPC111490
0.8785	High Similarity	NPC261623
0.8743	High Similarity	NPC31208
0.8743	High Similarity	NPC93065
0.8743	High Similarity	NPC472724
0.8743	High Similarity	NPC469652
0.8743	High Similarity	NPC160543
0.8743	High Similarity	NPC472720
0.8743	High Similarity	NPC187632
0.8743	High Similarity	NPC472721
0.8729	High Similarity	NPC470451
0.8729	High Similarity	NPC470455
0.871	High Similarity	NPC189312
0.8696	High Similarity	NPC40078
0.8696	High Similarity	NPC471091
0.8696	High Similarity	NPC97924
0.8681	High Similarity	NPC469650
0.8674	High Similarity	NPC470447
0.8674	High Similarity	NPC470445
0.8674	High Similarity	NPC470446
0.8674	High Similarity	NPC470449
0.8659	High Similarity	NPC211532
0.8659	High Similarity	NPC233994
0.8659	High Similarity	NPC268533
0.8634	High Similarity	NPC65489
0.8626	High Similarity	NPC470416
0.8626	High Similarity	NPC231254
0.8611	High Similarity	NPC476620
0.8611	High Similarity	NPC476623
0.8611	High Similarity	NPC476619
0.8611	High Similarity	NPC476618
0.8611	High Similarity	NPC476621
0.8611	High Similarity	NPC476622
0.8603	High Similarity	NPC49344
0.8603	High Similarity	NPC43211
0.8603	High Similarity	NPC135277
0.8603	High Similarity	NPC210094
0.8603	High Similarity	NPC101191
0.8603	High Similarity	NPC237435
0.8603	High Similarity	NPC115760
0.8603	High Similarity	NPC477848
0.8587	High Similarity	NPC477083
0.8587	High Similarity	NPC7839
0.8587	High Similarity	NPC142291
0.8587	High Similarity	NPC477081
0.8571	High Similarity	NPC36138
0.8571	High Similarity	NPC473072
0.8571	High Similarity	NPC470718
0.8564	High Similarity	NPC473571
0.8564	High Similarity	NPC126784
0.8564	High Similarity	NPC470443
0.8564	High Similarity	NPC470444
0.8564	High Similarity	NPC110941
0.8564	High Similarity	NPC241423
0.8564	High Similarity	NPC473682
0.8556	High Similarity	NPC473862
0.8556	High Similarity	NPC472380
0.8556	High Similarity	NPC257714
0.8556	High Similarity	NPC472385
0.8556	High Similarity	NPC8573
0.8556	High Similarity	NPC169733
0.8556	High Similarity	NPC198324
0.8556	High Similarity	NPC472384
0.8556	High Similarity	NPC472382
0.8556	High Similarity	NPC472992
0.8556	High Similarity	NPC472991
0.8539	High Similarity	NPC34287
0.8539	High Similarity	NPC224462
0.8539	High Similarity	NPC245014
0.8539	High Similarity	NPC84265
0.8539	High Similarity	NPC471416
0.8539	High Similarity	NPC282987
0.8533	High Similarity	NPC475360
0.8533	High Similarity	NPC174486
0.8525	High Similarity	NPC49690
0.8525	High Similarity	NPC470713
0.8525	High Similarity	NPC21359
0.8525	High Similarity	NPC148710
0.8525	High Similarity	NPC460984
0.8525	High Similarity	NPC25946
0.8525	High Similarity	NPC470717
0.8525	High Similarity	NPC470720
0.8516	High Similarity	NPC473071
0.8516	High Similarity	NPC8940
0.8516	High Similarity	NPC469371
0.8516	High Similarity	NPC473073
0.8508	High Similarity	NPC37668
0.8508	High Similarity	NPC217387
0.8508	High Similarity	NPC293626
0.8508	High Similarity	NPC113836
0.8508	High Similarity	NPC173837
0.8508	High Similarity	NPC472387
0.8508	High Similarity	NPC258044
0.8508	High Similarity	NPC267680
0.8508	High Similarity	NPC253521
0.8508	High Similarity	NPC196127
0.8503	High Similarity	NPC314020
0.85	High Similarity	NPC102028
0.85	High Similarity	NPC264735
0.85	High Similarity	NPC253685
0.85	High Similarity	NPC142996
0.8495	Intermediate Similarity	NPC264302
0.8495	Intermediate Similarity	NPC478034
0.8495	Intermediate Similarity	NPC321046
0.8492	Intermediate Similarity	NPC476405
0.8492	Intermediate Similarity	NPC307518
0.8492	Intermediate Similarity	NPC472386
0.8492	Intermediate Similarity	NPC3583
0.8492	Intermediate Similarity	NPC259152
0.8492	Intermediate Similarity	NPC254540
0.8492	Intermediate Similarity	NPC172807
0.8492	Intermediate Similarity	NPC48773
0.8492	Intermediate Similarity	NPC211594
0.8492	Intermediate Similarity	NPC205076
0.8492	Intermediate Similarity	NPC117260
0.8486	Intermediate Similarity	NPC119094
0.8486	Intermediate Similarity	NPC173872
0.8483	Intermediate Similarity	NPC471457
0.8483	Intermediate Similarity	NPC183036
0.8483	Intermediate Similarity	NPC138927
0.8483	Intermediate Similarity	NPC112755
0.8483	Intermediate Similarity	NPC170675
0.8478	Intermediate Similarity	NPC470719
0.8478	Intermediate Similarity	NPC104910
0.8478	Intermediate Similarity	NPC473554
0.8478	Intermediate Similarity	NPC474093
0.8478	Intermediate Similarity	NPC295625
0.8475	Intermediate Similarity	NPC99957
0.8475	Intermediate Similarity	NPC181616
0.8474	Intermediate Similarity	NPC470450
0.847	Intermediate Similarity	NPC107987
0.847	Intermediate Similarity	NPC97119
0.847	Intermediate Similarity	NPC297503
0.847	Intermediate Similarity	NPC199172
0.847	Intermediate Similarity	NPC241781
0.847	Intermediate Similarity	NPC35924
0.847	Intermediate Similarity	NPC135831
0.847	Intermediate Similarity	NPC156785
0.847	Intermediate Similarity	NPC162394
0.8466	Intermediate Similarity	NPC94777
0.8462	Intermediate Similarity	NPC80956
0.8453	Intermediate Similarity	NPC470949
0.8453	Intermediate Similarity	NPC89127
0.8453	Intermediate Similarity	NPC61904
0.8453	Intermediate Similarity	NPC144097
0.8453	Intermediate Similarity	NPC219043
0.8453	Intermediate Similarity	NPC473713
0.8453	Intermediate Similarity	NPC297574
0.8453	Intermediate Similarity	NPC65563
0.8453	Intermediate Similarity	NPC471669
0.8444	Intermediate Similarity	NPC101026
0.8444	Intermediate Similarity	NPC239549
0.8444	Intermediate Similarity	NPC4390
0.8444	Intermediate Similarity	NPC51774
0.8444	Intermediate Similarity	NPC204693
0.8444	Intermediate Similarity	NPC172033
0.8444	Intermediate Similarity	NPC473550
0.8444	Intermediate Similarity	NPC24043
0.8444	Intermediate Similarity	NPC175230
0.8444	Intermediate Similarity	NPC88560
0.8444	Intermediate Similarity	NPC236191
0.8444	Intermediate Similarity	NPC169977
0.8444	Intermediate Similarity	NPC45522
0.8444	Intermediate Similarity	NPC21666
0.8444	Intermediate Similarity	NPC42773
0.8436	Intermediate Similarity	NPC474434
0.8436	Intermediate Similarity	NPC285197
0.8436	Intermediate Similarity	NPC21190
0.8436	Intermediate Similarity	NPC72249
0.8436	Intermediate Similarity	NPC183357
0.8436	Intermediate Similarity	NPC204937
0.8436	Intermediate Similarity	NPC44558
0.8436	Intermediate Similarity	NPC149011
0.8436	Intermediate Similarity	NPC235260
0.8436	Intermediate Similarity	NPC20505
0.8436	Intermediate Similarity	NPC105511
0.8436	Intermediate Similarity	NPC22195
0.8436	Intermediate Similarity	NPC52353
0.8436	Intermediate Similarity	NPC155763
0.8432	Intermediate Similarity	NPC269625
0.8432	Intermediate Similarity	NPC475179
0.8427	Intermediate Similarity	NPC58716
0.8427	Intermediate Similarity	NPC42892
0.8427	Intermediate Similarity	NPC116745
0.8427	Intermediate Similarity	NPC45618
0.8427	Intermediate Similarity	NPC275454
0.8427	Intermediate Similarity	NPC146792
0.8427	Intermediate Similarity	NPC45400
0.8424	Intermediate Similarity	NPC223860

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC41845 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	374
0.1-0.2	1045
0.2-0.3	2258
0.3-0.4	2638
0.4-0.5	1748
0.5-0.6	713
0.6-0.7	271
0.7-0.8	99
0.8-0.85	14
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8603	High Similarity	NPD4338	Clinical (unspecified phase)
0.8398	Intermediate Similarity	NPD7808	Phase 3
0.8343	Intermediate Similarity	NPD7251	Discontinued
0.8333	Intermediate Similarity	NPD7472	Approved
0.8333	Intermediate Similarity	NPD7074	Phase 3
0.8324	Intermediate Similarity	NPD3818	Discontinued
0.8287	Intermediate Similarity	NPD6797	Phase 2
0.8278	Intermediate Similarity	NPD7054	Approved
0.8087	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8042	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8032	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD6166	Phase 2
0.8011	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7978	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7978	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD8313	Approved
0.7861	Intermediate Similarity	NPD8312	Approved
0.7853	Intermediate Similarity	NPD1934	Approved
0.7826	Intermediate Similarity	NPD7228	Approved
0.7821	Intermediate Similarity	NPD3882	Suspended
0.7809	Intermediate Similarity	NPD2801	Approved
0.7809	Intermediate Similarity	NPD1465	Phase 2
0.779	Intermediate Similarity	NPD5494	Approved
0.7778	Intermediate Similarity	NPD7075	Discontinued
0.7765	Intermediate Similarity	NPD3817	Phase 2
0.7709	Intermediate Similarity	NPD7819	Suspended
0.7709	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD5844	Phase 1
0.7676	Intermediate Similarity	NPD7473	Discontinued
0.7667	Intermediate Similarity	NPD5402	Approved
0.7637	Intermediate Similarity	NPD6234	Discontinued
0.7634	Intermediate Similarity	NPD3751	Discontinued
0.7627	Intermediate Similarity	NPD1653	Approved
0.7611	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD6559	Discontinued
0.7566	Intermediate Similarity	NPD7685	Pre-registration
0.755	Intermediate Similarity	NPD7435	Discontinued
0.7537	Intermediate Similarity	NPD8151	Discontinued
0.7514	Intermediate Similarity	NPD1512	Approved
0.7514	Intermediate Similarity	NPD6232	Discontinued
0.7488	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD7240	Approved
0.7461	Intermediate Similarity	NPD8150	Discontinued
0.7459	Intermediate Similarity	NPD37	Approved
0.7459	Intermediate Similarity	NPD7199	Phase 2
0.7444	Intermediate Similarity	NPD4380	Phase 2
0.7432	Intermediate Similarity	NPD4965	Approved
0.7432	Intermediate Similarity	NPD4966	Approved
0.7432	Intermediate Similarity	NPD4967	Phase 2
0.7419	Intermediate Similarity	NPD3787	Discontinued
0.7415	Intermediate Similarity	NPD7874	Approved
0.7415	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD1511	Approved
0.74	Intermediate Similarity	NPD6779	Approved
0.74	Intermediate Similarity	NPD6777	Approved
0.74	Intermediate Similarity	NPD6776	Approved
0.74	Intermediate Similarity	NPD6780	Approved
0.74	Intermediate Similarity	NPD6778	Approved
0.74	Intermediate Similarity	NPD6781	Approved
0.74	Intermediate Similarity	NPD6782	Approved
0.7377	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD7696	Phase 3
0.7376	Intermediate Similarity	NPD7697	Approved
0.7376	Intermediate Similarity	NPD7698	Approved
0.7371	Intermediate Similarity	NPD8434	Phase 2
0.7366	Intermediate Similarity	NPD6959	Discontinued
0.7363	Intermediate Similarity	NPD6801	Discontinued
0.734	Intermediate Similarity	NPD7871	Phase 2
0.734	Intermediate Similarity	NPD7870	Phase 2
0.7317	Intermediate Similarity	NPD7701	Phase 2
0.7314	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD6799	Approved
0.7297	Intermediate Similarity	NPD3749	Approved
0.7295	Intermediate Similarity	NPD7783	Phase 2
0.7295	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7295	Intermediate Similarity	NPD7801	Approved
0.7278	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD5403	Approved
0.7263	Intermediate Similarity	NPD2534	Approved
0.7263	Intermediate Similarity	NPD2533	Approved
0.7263	Intermediate Similarity	NPD2532	Approved
0.7253	Intermediate Similarity	NPD6599	Discontinued
0.7249	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD3750	Approved
0.7216	Intermediate Similarity	NPD1549	Phase 2
0.7214	Intermediate Similarity	NPD7700	Phase 2
0.7214	Intermediate Similarity	NPD7699	Phase 2
0.7213	Intermediate Similarity	NPD7411	Suspended
0.7181	Intermediate Similarity	NPD1247	Approved
0.7171	Intermediate Similarity	NPD8320	Phase 1
0.7171	Intermediate Similarity	NPD8319	Approved
0.7167	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD5401	Approved
0.7166	Intermediate Similarity	NPD919	Approved
0.7159	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD6535	Approved
0.715	Intermediate Similarity	NPD6534	Approved
0.7135	Intermediate Similarity	NPD8455	Phase 2
0.7105	Intermediate Similarity	NPD3926	Phase 2
0.7094	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6823	Phase 2
0.707	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD7907	Approved
0.7069	Intermediate Similarity	NPD230	Phase 1
0.7059	Intermediate Similarity	NPD7768	Phase 2
0.7045	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7680	Approved
0.7017	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6190	Approved
0.6977	Remote Similarity	NPD4665	Approved
0.6977	Remote Similarity	NPD4111	Phase 1
0.6949	Remote Similarity	NPD1510	Phase 2
0.6949	Remote Similarity	NPD3748	Approved
0.6944	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.691	Remote Similarity	NPD2796	Approved
0.6895	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6893	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD2800	Approved
0.6885	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD447	Suspended
0.6875	Remote Similarity	NPD5710	Approved
0.6875	Remote Similarity	NPD5711	Approved
0.6872	Remote Similarity	NPD7266	Discontinued
0.6834	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD7458	Discontinued
0.6828	Remote Similarity	NPD3226	Approved
0.6825	Remote Similarity	NPD5353	Approved
0.6823	Remote Similarity	NPD8127	Discontinued
0.6818	Remote Similarity	NPD943	Approved
0.6816	Remote Similarity	NPD2935	Discontinued
0.6796	Remote Similarity	NPD6674	Discontinued
0.678	Remote Similarity	NPD1933	Approved
0.6777	Remote Similarity	NPD7584	Approved
0.6765	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD6212	Phase 3
0.6765	Remote Similarity	NPD6213	Phase 3
0.6758	Remote Similarity	NPD4628	Phase 3
0.6758	Remote Similarity	NPD8366	Approved
0.6757	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD8059	Phase 3
0.6746	Remote Similarity	NPD3448	Approved
0.6746	Remote Similarity	NPD2491	Approved
0.673	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD1240	Approved
0.6723	Remote Similarity	NPD1613	Approved
0.6722	Remote Similarity	NPD1551	Phase 2
0.6722	Remote Similarity	NPD6100	Approved
0.6722	Remote Similarity	NPD6099	Approved
0.672	Remote Similarity	NPD920	Approved
0.6713	Remote Similarity	NPD7930	Approved
0.6703	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD2346	Discontinued
0.6667	Remote Similarity	NPD3533	Approved
0.6667	Remote Similarity	NPD5005	Approved
0.6667	Remote Similarity	NPD5006	Approved
0.6667	Remote Similarity	NPD8166	Discontinued
0.6667	Remote Similarity	NPD2972	Approved
0.6651	Remote Similarity	NPD8404	Phase 2
0.665	Remote Similarity	NPD6841	Approved
0.665	Remote Similarity	NPD6843	Phase 3
0.665	Remote Similarity	NPD6842	Approved
0.6649	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6651	Approved
0.6648	Remote Similarity	NPD1607	Approved
0.6637	Remote Similarity	NPD8491	Approved
0.6633	Remote Similarity	NPD2403	Approved
0.6633	Remote Similarity	NPD5953	Discontinued
0.6629	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD4482	Phase 3
0.6616	Remote Similarity	NPD7286	Phase 2
0.6615	Remote Similarity	NPD7229	Phase 3
0.6612	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD1243	Approved
0.661	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.66	Remote Similarity	NPD8368	Discontinued
0.6595	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6594	Remote Similarity	NPD7048	Phase 3
0.6593	Remote Similarity	NPD8067	Phase 3
0.6592	Remote Similarity	NPD6355	Discontinued
0.6591	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6589	Remote Similarity	NPD7585	Approved
0.6588	Remote Similarity	NPD3057	Approved
0.6584	Remote Similarity	NPD8407	Phase 2
0.6575	Remote Similarity	NPD2799	Discontinued
0.6574	Remote Similarity	NPD5676	Approved
0.6571	Remote Similarity	NPD4107	Approved
0.6567	Remote Similarity	NPD7549	Discontinued
0.6566	Remote Similarity	NPD7799	Discontinued
0.6559	Remote Similarity	NPD7390	Discontinued
0.6555	Remote Similarity	NPD4420	Approved
0.6548	Remote Similarity	NPD7784	Clinical (unspecified phase)

Structure

CID41845 OpenBabel06191715372D 80 89 0 0 1 0 0 0 0 0999 V2000 6.6161 5.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 7.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 8.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 5.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 4.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 6.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 4.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 5.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 8.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 6.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5737 7.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 4.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 8.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 5.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 4.4093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1777 0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 4.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 5.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 1.3833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3707 7.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 4.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 7.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 5.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 4.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 5.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 6.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 7.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 3.7860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7983 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 3.8744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2081 3.5982 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2222 8.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 5.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 5.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 4.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 2.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 2.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 4.2587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4884 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 0.5239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1889 5.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 8.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 3.9551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 8.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 -0.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 0.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1465 7.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 5.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 6.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 -0.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 6.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 6.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 4.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 5.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 8.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 9.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0645 4.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 6.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 2.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 2.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -0.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 5.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 6.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 4.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 3.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 3.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 3.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 6.1483 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 9 2 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 2 0 0 0 0 3 10 2 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 4 19 1 0 0 0 0 5 14 2 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 6 20 1 0 0 0 0 7 13 2 0 0 0 0 7 22 1 0 0 0 0 8 73 1 0 0 0 0 9 41 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 25 1 0 0 0 0 11 44 1 0 0 0 0 12 24 1 0 0 0 0 12 42 1 0 0 0 0 13 26 1 0 0 0 0 13 45 1 0 0 0 0 14 35 1 0 0 0 0 14 40 1 0 0 0 0 15 27 2 0 0 0 0 15 49 1 0 0 0 0 16 27 1 0 0 0 0 16 50 1 0 0 0 0 17 28 2 0 0 0 0 17 51 1 0 0 0 0 18 29 2 0 0 0 0 18 52 1 0 0 0 0 19 30 2 0 0 0 0 19 53 1 0 0 0 0 20 31 2 0 0 0 0 20 74 1 0 0 0 0 21 8 1 1 0 0 0 21 36 1 0 0 0 0 21 75 1 0 0 0 0 22 47 1 0 0 0 0 22 54 2 0 0 0 0 23 24 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 25 26 1 0 0 0 0 25 37 2 0 0 0 0 26 48 1 0 0 0 0 27 55 1 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 57 1 0 0 0 0 30 37 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 6 0 0 0 37 80 1 0 0 0 0 38 39 1 0 0 0 0 38 77 1 6 0 0 0 39 46 1 0 0 0 0 39 78 1 6 0 0 0 40 63 2 0 0 0 0 40 64 1 0 0 0 0 41 65 2 0 0 0 0 41 79 1 0 0 0 0 42 66 2 0 0 0 0 42 73 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 78 1 0 0 0 0 45 69 2 0 0 0 0 45 76 1 0 0 0 0 46 75 1 0 0 0 0 46 79 1 1 0 0 0 47 48 1 0 0 0 0 47 70 1 0 0 0 0 47 71 1 0 0 0 0 48 72 1 0 0 0 0 48 80 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46905123
ChEMBL	CHEMBL1159467
ZINC

Physicochemical Properties

Molecular Weight:	1120.09
ALogP:	-5.994
MLogP:	3.22
XLogP:	3.13
# Rotatable Bonds:	23
Polar Surface Area:	537.24
# H-Bond Aceptor:	32
# H-Bond Donor:	17
# Rings:	10
# Heavy Atoms:	80

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General Info & Identifiers & Properties
Structure MOL file
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