NPASS drugs

Drug Information

Drug ID:	NPD1957
Drug Name:
Molecular Formula:	C16H15N3OS2
Canonical SMILES:	SC(=N)Nc1nc(c(s1)C(=O)/C=C/C=C/c1ccccc1)C
Standard InCHI:	InChI=1S/C16H15N3OS2/c1-11-14(22-16(18-11)19-15(17)21)13(20)10-6-5-9-12-7-3-2-4-8-12/h2-10H,1H3,(H3,17,18,19,21)/b9-5+,10-6+
Standard InCHIKey:	BOEHSSIGBYYFMA-NXZHAISVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1957

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	342
0.1-0.2	4900
0.2-0.3	12651
0.3-0.4	10040
0.4-0.5	2500
0.5-0.6	453
0.6-0.7	4
0.7-0.8	0
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
Remote Similarity	0.619	NPC476341
Remote Similarity	0.6136	NPC161108
Remote Similarity	0.6126	NPC238242
Remote Similarity	0.6023	NPC148592
Remote Similarity	0.5966	NPC282531
Remote Similarity	0.5951	NPC273714
Remote Similarity	0.5951	NPC69277
Remote Similarity	0.5915	NPC151779
Remote Similarity	0.5896	NPC88121
Remote Similarity	0.587	NPC115232
Remote Similarity	0.5862	NPC138562
Remote Similarity	0.586	NPC471943
Remote Similarity	0.5847	NPC214106
Remote Similarity	0.5825	NPC135601
Remote Similarity	0.5825	NPC141612
Remote Similarity	0.5825	NPC17273
Remote Similarity	0.5812	NPC88110
Remote Similarity	0.5812	NPC249662
Remote Similarity	0.5749	NPC116555
Remote Similarity	0.5737	NPC151635
Remote Similarity	0.573	NPC114209
Remote Similarity	0.5722	NPC285923
Remote Similarity	0.5722	NPC21429
Remote Similarity	0.5714	NPC252572
Remote Similarity	0.5707	NPC284775
Remote Similarity	0.5706	NPC467188
Remote Similarity	0.57	NPC243850
Remote Similarity	0.5691	NPC476103
Remote Similarity	0.5691	NPC251391
Remote Similarity	0.5682	NPC470822
Remote Similarity	0.5668	NPC475920
Remote Similarity	0.5655	NPC287895
Remote Similarity	0.5638	NPC24990
Remote Similarity	0.5635	NPC70406
Remote Similarity	0.5632	NPC314557
Remote Similarity	0.5615	NPC71132
Remote Similarity	0.5612	NPC49051
Remote Similarity	0.5612	NPC96016
Remote Similarity	0.5611	NPC123906
Remote Similarity	0.5608	NPC474168
Remote Similarity	0.5607	NPC267811

Drug Structure

NPD1957 OpenBabel08211701392D 25 26 0 0 0 0 0 0 0 0999 V2000 -1.0169 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 -0.4170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 -2.1395 0.0000 S 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 -3.9617 -0.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -1.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -2.2441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001696
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51059404
ChEBI
CAS Number

Drug Properties

Molecular Weight	329.07
ALogP	2.148
MLogP	2.56
XLogP	5.963
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	132.88
RO5 Violation	1