NPASS drugs

Drug Information

Drug ID:	NPD937
Drug Name:
Molecular Formula:	C13H10Cl3N3O4S
Canonical SMILES:	OC(=Nc1cccc(c1Cl)Cl)Nc1ccc(c(c1O)S(=O)(=O)N)Cl
Standard InCHI:	InChI=1S/C13H10Cl3N3O4S/c14-6-2-1-3-8(10(6)16)18-13(21)19-9-5-4-7(15)12(11(9)20)24(17,22)23/h1-5,20H,(H2,17,22,23)(H2,18,19,21)
Standard InCHIKey:	WTLRWOHEKQGKDS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD937

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	464
0.1-0.2	10621
0.2-0.3	5438
0.3-0.4	12428
0.4-0.5	1879
0.5-0.6	59
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	0.6056	NPC47986
Remote Similarity	0.5951	NPC255721
Remote Similarity	0.5941	NPC156059
Remote Similarity	0.5875	NPC311660
Remote Similarity	0.5862	NPC55038
Remote Similarity	0.5821	NPC149402
Remote Similarity	0.5735	NPC471785
Remote Similarity	0.5674	NPC321053

Drug Structure

NPD937 OpenBabel08201723592D 29 30 0 0 0 0 0 0 0 0999 V2000 7.7419 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2258 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7419 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2258 0.8381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 1.6762 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2903 0.8381 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -0.8381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -1.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 -1.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 -2.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9677 0.0000 O 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 0.8381 1.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 1.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 -1.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -3.3524 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 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 24 1 0 0 0 0 13 18 2 3 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 23 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001298
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9887803
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.95
ALogP	0.7616
MLogP	1.68
XLogP	3.988
HDA	6
HBD	4
Rotatable Bonds	10
TPSA	133.39
RO5 Violation	0