NPASS drugs

Drug Information

Drug ID:	NPD4912
Drug Name:	Vercirnon Sodium
Molecular Formula:	C22H21ClN2O4S.Na
Canonical SMILES:	Clc1ccc(c(c1)C(=O)c1ccn(=O)cc1)[N-]S(=O)(=O)c1ccc(cc1)C(C)(C)C.[Na+]
Standard InCHI:	InChI=1S/C22H21ClN2O4S.Na/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;/h4-14H,1-3H3,(H,24,26);/q;+1/p-1
Standard InCHIKey:	RWWYDQSZJIFTES-UHFFFAOYSA-M
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4912

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	462
0.1-0.2	3452
0.2-0.3	12673
0.3-0.4	10753
0.4-0.5	1700
0.5-0.6	1613
0.6-0.7	232
0.7-0.8	5
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	0.7113	NPC70949
Intermediate Similarity	0.7083	NPC242116
Intermediate Similarity	0.7047	NPC265100
Intermediate Similarity	0.701	NPC255909
Intermediate Similarity	0.7	NPC229055
Remote Similarity	0.6985	NPC157583
Remote Similarity	0.6915	NPC73994
Remote Similarity	0.69	NPC284775
Remote Similarity	0.6895	NPC70406
Remote Similarity	0.6845	NPC103119
Remote Similarity	0.6842	NPC313889
Remote Similarity	0.6825	NPC105811
Remote Similarity	0.6816	NPC237188
Remote Similarity	0.6802	NPC114637
Remote Similarity	0.6798	NPC191415
Remote Similarity	0.6794	NPC326422
Remote Similarity	0.6779	NPC476460
Remote Similarity	0.6771	NPC251391
Remote Similarity	0.6733	NPC83774
Remote Similarity	0.6732	NPC477003
Remote Similarity	0.673	NPC128244
Remote Similarity	0.672	NPC32002
Remote Similarity	0.672	NPC315348
Remote Similarity	0.672	NPC467188
Remote Similarity	0.6718	NPC477591
Remote Similarity	0.6718	NPC80681
Remote Similarity	0.6716	NPC469529
Remote Similarity	0.6714	NPC304203
Remote Similarity	0.6667	NPC61011
Remote Similarity	0.6667	NPC471997
Remote Similarity	0.6667	NPC317701
Remote Similarity	0.6667	NPC216550
Remote Similarity	0.665	NPC116961
Remote Similarity	0.665	NPC46895
Remote Similarity	0.6634	NPC470677
Remote Similarity	0.6615	NPC123906
Remote Similarity	0.6583	NPC42372
Remote Similarity	0.657	NPC467063
Remote Similarity	0.6567	NPC32534
Remote Similarity	0.6564	NPC209362
Remote Similarity	0.6558	NPC81535
Remote Similarity	0.6552	NPC293216
Remote Similarity	0.6546	NPC470679
Remote Similarity	0.6546	NPC217021
Remote Similarity	0.6542	NPC167710
Remote Similarity	0.6538	NPC282103
Remote Similarity	0.6531	NPC74357
Remote Similarity	0.6524	NPC314102
Remote Similarity	0.6524	NPC251722
Remote Similarity	0.6522	NPC102755
Remote Similarity	0.6512	NPC474916
Remote Similarity	0.6509	NPC47190
Remote Similarity	0.6505	NPC314919
Remote Similarity	0.6497	NPC469897
Remote Similarity	0.6497	NPC213914
Remote Similarity	0.6493	NPC324091
Remote Similarity	0.6484	NPC88115
Remote Similarity	0.6468	NPC106757
Remote Similarity	0.6459	NPC133003
Remote Similarity	0.645	NPC478182
Remote Similarity	0.6432	NPC272458
Remote Similarity	0.6425	NPC477042
Remote Similarity	0.6406	NPC237414
Remote Similarity	0.6393	NPC260900
Remote Similarity	0.6393	NPC328596
Remote Similarity	0.6393	NPC328318
Remote Similarity	0.6386	NPC56233
Remote Similarity	0.6377	NPC248462
Remote Similarity	0.6376	NPC121327
Remote Similarity	0.6376	NPC252338
Remote Similarity	0.6364	NPC476464
Remote Similarity	0.6364	NPC115049
Remote Similarity	0.6359	NPC34837
Remote Similarity	0.6351	NPC17273
Remote Similarity	0.6351	NPC135601
Remote Similarity	0.6351	NPC141612
Remote Similarity	0.635	NPC470680
Remote Similarity	0.635	NPC100104
Remote Similarity	0.6349	NPC471312
Remote Similarity	0.634	NPC267853
Remote Similarity	0.6338	NPC154339
Remote Similarity	0.6335	NPC327592
Remote Similarity	0.6332	NPC477887
Remote Similarity	0.633	NPC74413
Remote Similarity	0.633	NPC477004
Remote Similarity	0.6327	NPC473878
Remote Similarity	0.6326	NPC267343
Remote Similarity	0.6324	NPC91895
Remote Similarity	0.6318	NPC214106
Remote Similarity	0.6318	NPC143977
Remote Similarity	0.6314	NPC244897
Remote Similarity	0.6313	NPC227582
Remote Similarity	0.6311	NPC139763
Remote Similarity	0.6308	NPC117244
Remote Similarity	0.6308	NPC473763
Remote Similarity	0.6306	NPC317373
Remote Similarity	0.63	NPC293487
Remote Similarity	0.63	NPC474492
Remote Similarity	0.6296	NPC195239
Remote Similarity	0.6296	NPC157828
Remote Similarity	0.6286	NPC159125
Remote Similarity	0.6286	NPC470205
Remote Similarity	0.6282	NPC192712
Remote Similarity	0.628	NPC151635
Remote Similarity	0.6279	NPC314058
Remote Similarity	0.6279	NPC316359
Remote Similarity	0.6279	NPC315617
Remote Similarity	0.6279	NPC316018
Remote Similarity	0.6276	NPC470022
Remote Similarity	0.6271	NPC315062
Remote Similarity	0.627	NPC471589
Remote Similarity	0.6269	NPC477977
Remote Similarity	0.6267	NPC102592
Remote Similarity	0.6267	NPC472116
Remote Similarity	0.6267	NPC11445
Remote Similarity	0.6267	NPC79356
Remote Similarity	0.6263	NPC65408
Remote Similarity	0.6262	NPC477976
Remote Similarity	0.6262	NPC252572
Remote Similarity	0.6261	NPC316411
Remote Similarity	0.6256	NPC21429
Remote Similarity	0.6256	NPC115232
Remote Similarity	0.625	NPC64436
Remote Similarity	0.6244	NPC471943
Remote Similarity	0.6238	NPC194881
Remote Similarity	0.6233	NPC138370
Remote Similarity	0.6225	NPC478183
Remote Similarity	0.6224	NPC477974
Remote Similarity	0.6224	NPC470111
Remote Similarity	0.6221	NPC135950
Remote Similarity	0.622	NPC213468
Remote Similarity	0.6211	NPC318299
Remote Similarity	0.6209	NPC243058
Remote Similarity	0.6209	NPC117027
Remote Similarity	0.6207	NPC271797
Remote Similarity	0.6207	NPC21174
Remote Similarity	0.6207	NPC478184
Remote Similarity	0.6198	NPC471574
Remote Similarity	0.6197	NPC118084
Remote Similarity	0.6188	NPC289086
Remote Similarity	0.6184	NPC317752
Remote Similarity	0.6179	NPC110158
Remote Similarity	0.6179	NPC203635
Remote Similarity	0.6175	NPC290094
Remote Similarity	0.6174	NPC27041
Remote Similarity	0.6169	NPC236711
Remote Similarity	0.6169	NPC129721
Remote Similarity	0.6168	NPC278434
Remote Similarity	0.6158	NPC478185
Remote Similarity	0.6154	NPC470279
Remote Similarity	0.615	NPC99939
Remote Similarity	0.615	NPC308931
Remote Similarity	0.6147	NPC202812
Remote Similarity	0.6146	NPC169433
Remote Similarity	0.6143	NPC12649
Remote Similarity	0.614	NPC6865
Remote Similarity	0.614	NPC153980
Remote Similarity	0.614	NPC473666
Remote Similarity	0.614	NPC477413
Remote Similarity	0.6134	NPC476454
Remote Similarity	0.6123	NPC470020
Remote Similarity	0.6122	NPC285731
Remote Similarity	0.6121	NPC90415
Remote Similarity	0.6119	NPC51054
Remote Similarity	0.6114	NPC88110
Remote Similarity	0.6111	NPC102664
Remote Similarity	0.6111	NPC268966
Remote Similarity	0.6109	NPC103361
Remote Similarity	0.6106	NPC116555
Remote Similarity	0.6103	NPC136002
Remote Similarity	0.61	NPC200743
Remote Similarity	0.61	NPC470017
Remote Similarity	0.61	NPC138842
Remote Similarity	0.61	NPC281094
Remote Similarity	0.6096	NPC89490
Remote Similarity	0.6096	NPC72956
Remote Similarity	0.6091	NPC90229
Remote Similarity	0.6089	NPC472064
Remote Similarity	0.6087	NPC46358
Remote Similarity	0.6085	NPC229893
Remote Similarity	0.608	NPC40070
Remote Similarity	0.6077	NPC91958
Remote Similarity	0.6077	NPC469938
Remote Similarity	0.6076	NPC74575
Remote Similarity	0.6075	NPC202957
Remote Similarity	0.6075	NPC169625
Remote Similarity	0.6074	NPC104712
Remote Similarity	0.6071	NPC98715
Remote Similarity	0.607	NPC470702
Remote Similarity	0.607	NPC473218
Remote Similarity	0.6068	NPC41717
Remote Similarity	0.6066	NPC256268
Remote Similarity	0.6064	NPC475090
Remote Similarity	0.6064	NPC329896
Remote Similarity	0.6064	NPC475105
Remote Similarity	0.6062	NPC225821
Remote Similarity	0.6062	NPC46225
Remote Similarity	0.6061	NPC100726
Remote Similarity	0.6058	NPC262338
Remote Similarity	0.6055	NPC56170

Drug Structure

NPD4912 OpenBabel08211706322D 31 32 0 0 0 0 0 0 0 0999 V2000 8.4641 -6.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -6.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -4.0147 0.0000 Na 0 3 0 0 0 15 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 25 27 2 0 0 0 0 28 30 2 0 0 0 0 29 30 2 0 0 0 0 M CHG 2 24 -1 31 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	443.08
ALogP	1.0769
MLogP	3
XLogP	5.384
HDA	4
HBD	0
Rotatable Bonds	10
TPSA	85.05
RO5 Violation	1