NPASS drugs

Drug Information

Drug ID:	NPD1604
Drug Name:
Molecular Formula:	C15H14N4O6S2
Canonical SMILES:	OC(=O)CC=C(c1csc(=N)[nH]1)C(=NC1C(=O)N2C1SCC=C2C(=O)O)O
Standard InCHI:	InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)
Standard InCHIKey:	UNJFKXSSGBWRBZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1604

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	106
0.1-0.2	9904
0.2-0.3	17576
0.3-0.4	2827
0.4-0.5	446
0.5-0.6	29
0.6-0.7	2
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	0.6752	NPC144780
Remote Similarity	0.6136	NPC288109
Remote Similarity	0.5954	NPC59249
Remote Similarity	0.5948	NPC13470
Remote Similarity	0.5903	NPC476158
Remote Similarity	0.584	NPC473364

Drug Structure

NPD1604 OpenBabel08211701082D 32 34 0 0 1 0 0 0 0 0999 V2000 -1.2247 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 1.1907 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 2.7321 -1.0000 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 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 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 -0.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 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 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 3 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 -4.2548 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8841 1.4348 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 -0.7071 -1.7071 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 0.1895 1.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 2.8637 0.0000 O 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 -4.5136 -0.3082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 1.2784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 3.5708 0.0000 H 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 2 1 0 0 0 0 1 6 2 3 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 18 2 3 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 23 2 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000456
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2654
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.04
ALogP	-0.1583
MLogP	1.79
XLogP	0.731
HDA	10
HBD	5
Rotatable Bonds	9
TPSA	213.98
RO5 Violation	0