NPASS drugs

Drug Information

Drug ID:	NPD4913
Drug Name:	Verecimon
Molecular Formula:	C22H21ClN2O4S
Canonical SMILES:	Clc1ccc(c(c1)C(=O)c1ccn(=O)cc1)NS(=O)(=O)c1ccc(cc1)C(C)(C)C
Standard InCHI:	InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
Standard InCHIKey:	JRWROCIMSDXGOZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4913

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	465
0.1-0.2	3688
0.2-0.3	12881
0.3-0.4	10314
0.4-0.5	1612
0.5-0.6	1618
0.6-0.7	309
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7068	NPC229055
Intermediate Similarity	0.705	NPC284775
Intermediate Similarity	0.7005	NPC70949
Remote Similarity	0.699	NPC103119
Remote Similarity	0.6974	NPC242116
Remote Similarity	0.6963	NPC70406
Remote Similarity	0.6946	NPC191415
Remote Similarity	0.6939	NPC265100
Remote Similarity	0.6938	NPC326422
Remote Similarity	0.6923	NPC476460
Remote Similarity	0.6911	NPC313889
Remote Similarity	0.6908	NPC255909
Remote Similarity	0.6895	NPC105811
Remote Similarity	0.6881	NPC157583
Remote Similarity	0.6878	NPC477003
Remote Similarity	0.6857	NPC304203
Remote Similarity	0.6839	NPC251391
Remote Similarity	0.6814	NPC73994
Remote Similarity	0.6806	NPC317701
Remote Similarity	0.6789	NPC467188
Remote Similarity	0.678	NPC470677
Remote Similarity	0.6734	NPC42372
Remote Similarity	0.673	NPC216550
Remote Similarity	0.6716	NPC237188
Remote Similarity	0.6715	NPC467063
Remote Similarity	0.67	NPC293216
Remote Similarity	0.67	NPC114637
Remote Similarity	0.6684	NPC123906
Remote Similarity	0.6682	NPC167710
Remote Similarity	0.6667	NPC102755
Remote Similarity	0.6651	NPC47190
Remote Similarity	0.665	NPC469897
Remote Similarity	0.665	NPC314919
Remote Similarity	0.665	NPC213914
Remote Similarity	0.6636	NPC128244
Remote Similarity	0.6635	NPC324091
Remote Similarity	0.6634	NPC83774
Remote Similarity	0.6633	NPC209362
Remote Similarity	0.6621	NPC88115
Remote Similarity	0.6618	NPC469529
Remote Similarity	0.6616	NPC477591
Remote Similarity	0.6616	NPC80681
Remote Similarity	0.6614	NPC32002
Remote Similarity	0.6614	NPC315348
Remote Similarity	0.6603	NPC133003
Remote Similarity	0.6599	NPC74357
Remote Similarity	0.6573	NPC272458
Remote Similarity	0.657	NPC471997
Remote Similarity	0.657	NPC477042
Remote Similarity	0.657	NPC61011
Remote Similarity	0.6555	NPC46895
Remote Similarity	0.6552	NPC116961
Remote Similarity	0.6544	NPC237414
Remote Similarity	0.653	NPC260900
Remote Similarity	0.653	NPC106757
Remote Similarity	0.6515	NPC476464
Remote Similarity	0.6514	NPC252338
Remote Similarity	0.6498	NPC34837
Remote Similarity	0.6493	NPC135601
Remote Similarity	0.6493	NPC141612
Remote Similarity	0.6493	NPC17273
Remote Similarity	0.6479	NPC154339
Remote Similarity	0.6471	NPC32534
Remote Similarity	0.6468	NPC267853
Remote Similarity	0.6468	NPC477004
Remote Similarity	0.6468	NPC81535
Remote Similarity	0.6468	NPC214106
Remote Similarity	0.6468	NPC74413
Remote Similarity	0.6465	NPC267343
Remote Similarity	0.6452	NPC227582
Remote Similarity	0.645	NPC474492
Remote Similarity	0.6447	NPC470679
Remote Similarity	0.6447	NPC217021
Remote Similarity	0.6445	NPC282103
Remote Similarity	0.6441	NPC244897
Remote Similarity	0.6435	NPC157828
Remote Similarity	0.6435	NPC195239
Remote Similarity	0.6432	NPC115049
Remote Similarity	0.6429	NPC470205
Remote Similarity	0.6425	NPC151635
Remote Similarity	0.6422	NPC474916
Remote Similarity	0.6421	NPC314102
Remote Similarity	0.6421	NPC251722
Remote Similarity	0.6419	NPC315617
Remote Similarity	0.6419	NPC314058
Remote Similarity	0.6419	NPC316359
Remote Similarity	0.6419	NPC316018
Remote Similarity	0.6418	NPC470680
Remote Similarity	0.6418	NPC100104
Remote Similarity	0.641	NPC192712
Remote Similarity	0.6408	NPC252572
Remote Similarity	0.6406	NPC11445
Remote Similarity	0.6406	NPC79356
Remote Similarity	0.6406	NPC102592
Remote Similarity	0.6404	NPC115232
Remote Similarity	0.6398	NPC315062
Remote Similarity	0.6398	NPC21429
Remote Similarity	0.6396	NPC473878
Remote Similarity	0.639	NPC471943
Remote Similarity	0.6387	NPC316411
Remote Similarity	0.6372	NPC138370
Remote Similarity	0.6364	NPC213468
Remote Similarity	0.6355	NPC478182
Remote Similarity	0.6355	NPC271797
Remote Similarity	0.6355	NPC21174
Remote Similarity	0.6351	NPC117027
Remote Similarity	0.6321	NPC110158
Remote Similarity	0.6318	NPC236711
Remote Similarity	0.6308	NPC278434
Remote Similarity	0.6306	NPC328596
Remote Similarity	0.6306	NPC328318
Remote Similarity	0.6304	NPC27041
Remote Similarity	0.6293	NPC56233
Remote Similarity	0.6291	NPC308931
Remote Similarity	0.6291	NPC99939
Remote Similarity	0.629	NPC121327
Remote Similarity	0.6289	NPC476454
Remote Similarity	0.6286	NPC248462
Remote Similarity	0.6284	NPC135950
Remote Similarity	0.6284	NPC202812
Remote Similarity	0.6279	NPC473666
Remote Similarity	0.6275	NPC478184
Remote Similarity	0.6272	NPC153980
Remote Similarity	0.6272	NPC477413
Remote Similarity	0.6272	NPC6865
Remote Similarity	0.6257	NPC89490
Remote Similarity	0.6256	NPC88110
Remote Similarity	0.625	NPC471312
Remote Similarity	0.625	NPC327592
Remote Similarity	0.6239	NPC116555
Remote Similarity	0.6238	NPC477887
Remote Similarity	0.6233	NPC143977
Remote Similarity	0.6232	NPC91895
Remote Similarity	0.6228	NPC72956
Remote Similarity	0.6223	NPC475105
Remote Similarity	0.6223	NPC475090
Remote Similarity	0.6223	NPC329896
Remote Similarity	0.6222	NPC472064
Remote Similarity	0.6222	NPC317373
Remote Similarity	0.6221	NPC117244
Remote Similarity	0.6221	NPC473763
Remote Similarity	0.622	NPC139763
Remote Similarity	0.6213	NPC229893
Remote Similarity	0.6207	NPC293487
Remote Similarity	0.6205	NPC98715
Remote Similarity	0.6202	NPC262338
Remote Similarity	0.6201	NPC473218
Remote Similarity	0.6201	NPC470702
Remote Similarity	0.6198	NPC470022
Remote Similarity	0.6198	NPC104712
Remote Similarity	0.6197	NPC159125
Remote Similarity	0.6195	NPC225821
Remote Similarity	0.6195	NPC46225
Remote Similarity	0.6182	NPC472116
Remote Similarity	0.6182	NPC472293
Remote Similarity	0.6181	NPC102664
Remote Similarity	0.6175	NPC268966
Remote Similarity	0.6174	NPC470703
Remote Similarity	0.6173	NPC477977
Remote Similarity	0.6173	NPC136002
Remote Similarity	0.6172	NPC477976
Remote Similarity	0.6171	NPC103361
Remote Similarity	0.617	NPC471589
Remote Similarity	0.6167	NPC266249
Remote Similarity	0.6167	NPC127677
Remote Similarity	0.6167	NPC258062
Remote Similarity	0.6166	NPC65408
Remote Similarity	0.6161	NPC64436
Remote Similarity	0.6154	NPC276657
Remote Similarity	0.6147	NPC474412
Remote Similarity	0.6146	NPC194881
Remote Similarity	0.6141	NPC268534
Remote Similarity	0.614	NPC271862
Remote Similarity	0.6135	NPC478183
Remote Similarity	0.6134	NPC74575
Remote Similarity	0.6132	NPC55772
Remote Similarity	0.6132	NPC11126
Remote Similarity	0.6131	NPC477974
Remote Similarity	0.6131	NPC470111
Remote Similarity	0.6131	NPC100726
Remote Similarity	0.613	NPC471194
Remote Similarity	0.613	NPC471193
Remote Similarity	0.613	NPC318299
Remote Similarity	0.6126	NPC477041
Remote Similarity	0.6126	NPC477044
Remote Similarity	0.6124	NPC6982
Remote Similarity	0.6121	NPC471192
Remote Similarity	0.6121	NPC243058
Remote Similarity	0.6121	NPC83381
Remote Similarity	0.6117	NPC274981
Remote Similarity	0.6114	NPC123839
Remote Similarity	0.6111	NPC62749
Remote Similarity	0.6111	NPC118084
Remote Similarity	0.6111	NPC314372
Remote Similarity	0.6111	NPC235684
Remote Similarity	0.6106	NPC289086
Remote Similarity	0.6105	NPC282398
Remote Similarity	0.6104	NPC317752
Remote Similarity	0.6103	NPC471574
Remote Similarity	0.6101	NPC469489

Drug Structure

NPD4913 OpenBabel08211706322D 31 33 0 0 0 0 0 0 0 0999 V2000 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 16 2 0 0 0 0 5 8 2 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 28 30 2 0 0 0 0 29 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003582
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10343454
ChEBI
CAS Number

Drug Properties

Molecular Weight	444.09
ALogP	1.0769
MLogP	3
XLogP	5.701
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	97.08
RO5 Violation	1