NPASS drugs

Drug Information

Drug ID:	NPD967
Drug Name:
Molecular Formula:	C13H12N8O4S3
Canonical SMILES:	OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nncs1)Cn1cnnn1
Standard InCHI:	InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1
Standard InCHIKey:	DZMVCVMFETWNIU-LDYMZIIASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD967

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	198
0.1-0.2	24147
0.2-0.3	5315
0.3-0.4	1168
0.4-0.5	60
0.5-0.6	1
0.6-0.7	1
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	NPC144780

Drug Structure

NPD967 OpenBabel08201723592D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 0.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 -1.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 27 1 0 0 0 0 4 14 2 0 0 0 0 4 20 1 0 0 0 0 5 15 2 0 0 0 0 5 28 1 0 0 0 0 6 9 2 0 0 0 0 7 16 2 3 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 6 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 10 23 2 0 0 0 0 11 21 1 0 0 0 0 11 26 1 6 0 0 0 12 24 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011754
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.01
ALogP	0.4507
MLogP	1.24
XLogP	-1.348
HDA	12
HBD	2
Rotatable Bonds	9
TPSA	238.42
RO5 Violation	1