NPASS drugs

Drug Information

Drug ID:	NPD1858
Drug Name:	Clorazepate Dipotassium
Molecular Formula:	C16H11ClN2O3.2K.H2O
Canonical SMILES:	[O-]C(=O)C1N=C(c2ccccc2)c2c(N=C1[O-])ccc(c2)Cl.O.[K+].[K+]
Standard InCHI:	InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2
Standard InCHIKey:	QCHSEDTUUKDTIG-UHFFFAOYSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1858

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	169
0.1-0.2	2188
0.2-0.3	10541
0.3-0.4	13136
0.4-0.5	3743
0.5-0.6	1078
0.6-0.7	33
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
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
High Similarity	0.88	NPC317564
Intermediate Similarity	0.8116	NPC325599
Remote Similarity	0.669	NPC476950
Remote Similarity	0.6644	NPC313352
Remote Similarity	0.6522	NPC187036
Remote Similarity	0.6429	NPC78154
Remote Similarity	0.6351	NPC478079
Remote Similarity	0.6338	NPC192209
Remote Similarity	0.6286	NPC296163
Remote Similarity	0.6277	NPC302790
Remote Similarity	0.6268	NPC147957
Remote Similarity	0.6266	NPC477890
Remote Similarity	0.6235	NPC116961
Remote Similarity	0.6224	NPC313449
Remote Similarity	0.622	NPC473297
Remote Similarity	0.6187	NPC319579
Remote Similarity	0.6181	NPC264580
Remote Similarity	0.6178	NPC471574
Remote Similarity	0.6149	NPC254798
Remote Similarity	0.6149	NPC317758
Remote Similarity	0.6148	NPC471310
Remote Similarity	0.6145	NPC232872
Remote Similarity	0.6145	NPC477887
Remote Similarity	0.6127	NPC205652
Remote Similarity	0.6127	NPC471318
Remote Similarity	0.6108	NPC477591
Remote Similarity	0.6096	NPC477061
Remote Similarity	0.6096	NPC45777
Remote Similarity	0.6076	NPC32002
Remote Similarity	0.6076	NPC315348
Remote Similarity	0.6062	NPC314186
Remote Similarity	0.6062	NPC136002
Remote Similarity	0.6043	NPC77294
Remote Similarity	0.6029	NPC178681
Remote Similarity	0.6014	NPC470550
Remote Similarity	0.5987	NPC122553
Remote Similarity	0.5972	NPC288232
Remote Similarity	0.5944	NPC314141
Remote Similarity	0.5942	NPC474559
Remote Similarity	0.5941	NPC476231
Remote Similarity	0.5929	NPC164802
Remote Similarity	0.5926	NPC12730
Remote Similarity	0.5923	NPC191444
Remote Similarity	0.5921	NPC58827
Remote Similarity	0.5921	NPC469949
Remote Similarity	0.5921	NPC307437
Remote Similarity	0.5921	NPC72473
Remote Similarity	0.5918	NPC162689
Remote Similarity	0.5918	NPC54102
Remote Similarity	0.5912	NPC164859
Remote Similarity	0.5909	NPC316746
Remote Similarity	0.5899	NPC327481
Remote Similarity	0.5896	NPC311242
Remote Similarity	0.5893	NPC476464
Remote Similarity	0.589	NPC478039
Remote Similarity	0.589	NPC148140
Remote Similarity	0.5886	NPC287358
Remote Similarity	0.5878	NPC316582
Remote Similarity	0.5871	NPC40364
Remote Similarity	0.5871	NPC53044
Remote Similarity	0.586	NPC300299
Remote Similarity	0.5852	NPC469938
Remote Similarity	0.585	NPC81561
Remote Similarity	0.5846	NPC176858
Remote Similarity	0.5844	NPC9856
Remote Similarity	0.5839	NPC291610
Remote Similarity	0.5833	NPC108800
Remote Similarity	0.5827	NPC313810
Remote Similarity	0.5814	NPC189116
Remote Similarity	0.5811	NPC226143
Remote Similarity	0.581	NPC314919
Remote Similarity	0.5796	NPC184437
Remote Similarity	0.5793	NPC259678
Remote Similarity	0.5789	NPC476483
Remote Similarity	0.5789	NPC474926
Remote Similarity	0.5789	NPC122718
Remote Similarity	0.5789	NPC4974
Remote Similarity	0.5783	NPC37548
Remote Similarity	0.5779	NPC197680
Remote Similarity	0.5779	NPC150863
Remote Similarity	0.5779	NPC259098
Remote Similarity	0.5776	NPC316202
Remote Similarity	0.5774	NPC281094
Remote Similarity	0.5774	NPC471132
Remote Similarity	0.5772	NPC478014
Remote Similarity	0.5772	NPC478015
Remote Similarity	0.5772	NPC478016
Remote Similarity	0.5772	NPC80150
Remote Similarity	0.5769	NPC325441
Remote Similarity	0.5764	NPC474584
Remote Similarity	0.5762	NPC328683
Remote Similarity	0.5762	NPC283130
Remote Similarity	0.5758	NPC226438
Remote Similarity	0.5756	NPC191863
Remote Similarity	0.5756	NPC289776
Remote Similarity	0.5756	NPC133470
Remote Similarity	0.5755	NPC275467
Remote Similarity	0.5748	NPC15839
Remote Similarity	0.5745	NPC37584
Remote Similarity	0.5743	NPC220698
Remote Similarity	0.5743	NPC310467
Remote Similarity	0.5743	NPC228515
Remote Similarity	0.5741	NPC238499
Remote Similarity	0.574	NPC470507
Remote Similarity	0.5736	NPC203076
Remote Similarity	0.5733	NPC215519
Remote Similarity	0.5733	NPC257490
Remote Similarity	0.5714	NPC243162
Remote Similarity	0.5714	NPC125416
Remote Similarity	0.5714	NPC307456
Remote Similarity	0.5706	NPC314287
Remote Similarity	0.5698	NPC143457
Remote Similarity	0.5698	NPC14325
Remote Similarity	0.5698	NPC183662
Remote Similarity	0.5698	NPC217372
Remote Similarity	0.5698	NPC15573
Remote Similarity	0.5698	NPC28848
Remote Similarity	0.5697	NPC470440
Remote Similarity	0.5694	NPC329011
Remote Similarity	0.5693	NPC323726
Remote Similarity	0.5692	NPC473031
Remote Similarity	0.569	NPC471130
Remote Similarity	0.5689	NPC187951
Remote Similarity	0.5686	NPC325013
Remote Similarity	0.5686	NPC47667
Remote Similarity	0.5682	NPC258627
Remote Similarity	0.5682	NPC65080
Remote Similarity	0.5679	NPC104483
Remote Similarity	0.5677	NPC209389
Remote Similarity	0.5676	NPC169328
Remote Similarity	0.5674	NPC274089
Remote Similarity	0.5674	NPC203468
Remote Similarity	0.5674	NPC110500
Remote Similarity	0.5674	NPC191215
Remote Similarity	0.5674	NPC13367
Remote Similarity	0.5674	NPC473498
Remote Similarity	0.5674	NPC149155
Remote Similarity	0.5673	NPC104345
Remote Similarity	0.5669	NPC207428
Remote Similarity	0.5669	NPC22079
Remote Similarity	0.5667	NPC219336
Remote Similarity	0.5665	NPC88970
Remote Similarity	0.5659	NPC143533
Remote Similarity	0.5658	NPC35996
Remote Similarity	0.5657	NPC278887
Remote Similarity	0.5652	NPC251722
Remote Similarity	0.5652	NPC471312
Remote Similarity	0.5652	NPC314102
Remote Similarity	0.565	NPC355
Remote Similarity	0.5649	NPC12429
Remote Similarity	0.5649	NPC262393
Remote Similarity	0.5649	NPC111233
Remote Similarity	0.5649	NPC322433
Remote Similarity	0.5647	NPC161827
Remote Similarity	0.5647	NPC38736
Remote Similarity	0.5644	NPC477155
Remote Similarity	0.5642	NPC267885
Remote Similarity	0.5642	NPC288785
Remote Similarity	0.5641	NPC472245
Remote Similarity	0.5641	NPC314431
Remote Similarity	0.5641	NPC280807
Remote Similarity	0.5638	NPC320656
Remote Similarity	0.5636	NPC242556
Remote Similarity	0.5635	NPC469896
Remote Similarity	0.5634	NPC172170
Remote Similarity	0.5632	NPC8104
Remote Similarity	0.563	NPC303045
Remote Similarity	0.563	NPC161972
Remote Similarity	0.5629	NPC477974
Remote Similarity	0.5625	NPC159589
Remote Similarity	0.5625	NPC313981
Remote Similarity	0.5621	NPC117032
Remote Similarity	0.5621	NPC46358
Remote Similarity	0.5617	NPC207554
Remote Similarity	0.5616	NPC35850
Remote Similarity	0.5616	NPC276949
Remote Similarity	0.5614	NPC285469
Remote Similarity	0.5613	NPC250361
Remote Similarity	0.5613	NPC199738
Remote Similarity	0.5613	NPC210950
Remote Similarity	0.5611	NPC145885
Remote Similarity	0.5611	NPC84827
Remote Similarity	0.5611	NPC14113
Remote Similarity	0.561	NPC476454
Remote Similarity	0.561	NPC473868
Remote Similarity	0.561	NPC63157
Remote Similarity	0.561	NPC277157
Remote Similarity	0.5608	NPC470544
Remote Similarity	0.5606	NPC470877
Remote Similarity	0.5603	NPC211551
Remote Similarity	0.5603	NPC476198
Remote Similarity	0.56	NPC177684
Remote Similarity	0.56	NPC291962

Drug Structure

NPD1858 OpenBabel08211701392D 27 26 0 0 1 0 0 0 0 0999 V2000 6.0807 -5.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 -6.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 -4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -5.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 -4.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -6.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -5.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6121 -5.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 -4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -6.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -4.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -4.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -2.3710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4817 -2.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -7.6476 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -3.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -3.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -1.6374 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9284 -1.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.5417 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6665 -1.0103 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 11.2071 -2.7083 0.0000 K 0 3 0 0 0 15 0 0 0 0 0 0 11.2071 -0.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2071 -0.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2071 -0.5417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 9 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M CHG 4 20 -1 22 -1 23 1 24 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	312.03
ALogP	-1.1954
MLogP	2.56
XLogP	3.575
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	87.91
RO5 Violation	0