NPASS drugs

Drug Information

Drug ID:	NPD1122
Drug Name:
Molecular Formula:	C13H20N6S
Canonical SMILES:	CCCCCNC(=N)Nc1scc(n1)c1cnc([nH]1)C
Standard InCHI:	InChI=1S/C13H20N6S/c1-3-4-5-6-15-12(14)19-13-18-11(8-20-13)10-7-16-9(2)17-10/h7-8H,3-6H2,1-2H3,(H,16,17)(H3,14,15,18,19)
Standard InCHIKey:	OZSXWXGDJLBJQO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1122

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	11510
0.1-0.2	14903
0.2-0.3	1825
0.3-0.4	1386
0.4-0.5	1019
0.5-0.6	232
0.6-0.7	14
0.7-0.8	1
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	0.7346	NPC197068
Remote Similarity	0.6667	NPC68938
Remote Similarity	0.6559	NPC164228
Remote Similarity	0.6452	NPC189314
Remote Similarity	0.6382	NPC469308
Remote Similarity	0.6333	NPC155498
Remote Similarity	0.6309	NPC111132
Remote Similarity	0.6264	NPC253687
Remote Similarity	0.6235	NPC216159
Remote Similarity	0.6154	NPC327613
Remote Similarity	0.6117	NPC314557
Remote Similarity	0.6079	NPC314774
Remote Similarity	0.6079	NPC324815
Remote Similarity	0.6079	NPC315126
Remote Similarity	0.6053	NPC315715
Remote Similarity	0.5978	NPC300238
Remote Similarity	0.5973	NPC39092
Remote Similarity	0.596	NPC187191
Remote Similarity	0.596	NPC326248
Remote Similarity	0.5948	NPC18335
Remote Similarity	0.5917	NPC57279
Remote Similarity	0.5893	NPC104011
Remote Similarity	0.5876	NPC327477
Remote Similarity	0.587	NPC195140
Remote Similarity	0.586	NPC470204
Remote Similarity	0.5856	NPC328479
Remote Similarity	0.5839	NPC9639
Remote Similarity	0.5833	NPC317054
Remote Similarity	0.5829	NPC470203
Remote Similarity	0.5823	NPC41982
Remote Similarity	0.5801	NPC114209
Remote Similarity	0.5778	NPC136349
Remote Similarity	0.5754	NPC42483
Remote Similarity	0.5741	NPC267811
Remote Similarity	0.573	NPC120070
Remote Similarity	0.5714	NPC314281
Remote Similarity	0.5714	NPC180462
Remote Similarity	0.5714	NPC40530
Remote Similarity	0.5706	NPC246193
Remote Similarity	0.5683	NPC282531
Remote Similarity	0.5681	NPC147810
Remote Similarity	0.566	NPC116555
Remote Similarity	0.566	NPC312187
Remote Similarity	0.566	NPC4837
Remote Similarity	0.564	NPC287895
Remote Similarity	0.5632	NPC189436
Remote Similarity	0.5632	NPC150950
Remote Similarity	0.5632	NPC125076
Remote Similarity	0.5622	NPC477418
Remote Similarity	0.5622	NPC477420
Remote Similarity	0.5622	NPC470823
Remote Similarity	0.5608	NPC122141
Remote Similarity	0.5602	NPC325906

Drug Structure

NPD1122 OpenBabel08201723592D 24 25 0 0 0 0 0 0 0 0999 V2000 -4.9847 -5.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1757 -5.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 -5.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 -4.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 -3.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -2.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -2.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -1.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -0.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.3849 0.0000 N 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 0.4966 -2.5605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -2.1984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 0.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -0.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014048
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127772
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.15
ALogP	-1.0491
MLogP	2.12
XLogP	3.319
HDA	6
HBD	4
Rotatable Bonds	10
TPSA	117.72
RO5 Violation	0