NPASS drugs

Drug Information

Drug ID:	NPD936
Drug Name:
Molecular Formula:	C13H10Cl3N3O
Canonical SMILES:	CNC(=O)c1ccc(c(=N)[nH]1)c1cc(Cl)cc(c1Cl)Cl
Standard InCHI:	InChI=1S/C13H10Cl3N3O/c1-18-13(20)10-3-2-7(12(17)19-10)8-4-6(14)5-9(15)11(8)16/h2-5H,1H3,(H2,17,19)(H,18,20)
Standard InCHIKey:	HPIUHDCRVYDAEJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD936

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	309
0.1-0.2	4566
0.2-0.3	13764
0.3-0.4	9878
0.4-0.5	2152
0.5-0.6	216
0.6-0.7	5
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	0.6429	NPC113099
Remote Similarity	0.635	NPC77294
Remote Similarity	0.6299	NPC325599
Remote Similarity	0.6176	NPC275467
Remote Similarity	0.6099	NPC275410
Remote Similarity	0.5938	NPC2823
Remote Similarity	0.5865	NPC7067
Remote Similarity	0.5857	NPC473498
Remote Similarity	0.5852	NPC472258
Remote Similarity	0.5811	NPC320656
Remote Similarity	0.5811	NPC220698
Remote Similarity	0.5746	NPC469330
Remote Similarity	0.5732	NPC207428
Remote Similarity	0.5732	NPC325479
Remote Similarity	0.5723	NPC300299
Remote Similarity	0.5704	NPC256452
Remote Similarity	0.5695	NPC71684
Remote Similarity	0.5686	NPC22746
Remote Similarity	0.5649	NPC305602
Remote Similarity	0.5649	NPC17497
Remote Similarity	0.5641	NPC313722
Remote Similarity	0.5629	NPC317564

Drug Structure

NPD936 OpenBabel08201723592D 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001125
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11659955
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.99
ALogP	1.517
MLogP	2.12
XLogP	2.934
HDA	4
HBD	3
Rotatable Bonds	7
TPSA	64.98
RO5 Violation	0