NPASS drugs

Drug Information

Drug ID:	NPD652
Drug Name:
Molecular Formula:	C11H9Cl2FN4
Canonical SMILES:	FCc1[nH]c(=N)[nH]c(=N)c1c1cccc(c1Cl)Cl
Standard InCHI:	InChI=1S/C11H9Cl2FN4/c12-6-3-1-2-5(9(6)13)8-7(4-14)17-11(16)18-10(8)15/h1-3H,4H2,(H4,15,16,17,18)
Standard InCHIKey:	GKBLWFDYSYTVEA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD652

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	690
0.1-0.2	8793
0.2-0.3	12831
0.3-0.4	7208
0.4-0.5	1238
0.5-0.6	123
0.6-0.7	7
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	0.6694	NPC77294
Remote Similarity	0.6562	NPC314141
Remote Similarity	0.6316	NPC320656
Remote Similarity	0.6288	NPC125416
Remote Similarity	0.6167	NPC7067
Remote Similarity	0.6167	NPC322040
Remote Similarity	0.6167	NPC469330
Remote Similarity	0.587	NPC317564
Remote Similarity	0.5859	NPC275467
Remote Similarity	0.5833	NPC240134
Remote Similarity	0.5804	NPC139658
Remote Similarity	0.5802	NPC164802
Remote Similarity	0.5769	NPC473498
Remote Similarity	0.5735	NPC288232
Remote Similarity	0.5726	NPC108339
Remote Similarity	0.5682	NPC302790
Remote Similarity	0.568	NPC471319
Remote Similarity	0.568	NPC471320
Remote Similarity	0.5678	NPC169016
Remote Similarity	0.5672	NPC275410
Remote Similarity	0.5662	NPC113099
Remote Similarity	0.5659	NPC471310
Remote Similarity	0.5636	NPC229235
Remote Similarity	0.5625	NPC122327
Remote Similarity	0.5625	NPC113000
Remote Similarity	0.5625	NPC112609
Remote Similarity	0.5614	NPC98269
Remote Similarity	0.5614	NPC325662

Drug Structure

NPD652 OpenBabel08201723202D 22 23 0 0 0 0 0 0 0 0999 V2000 3.4641 -2.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 1.7321 -3.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 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 -0.0000 1.0000 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 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002061
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9860692
ChEBI
CAS Number

Drug Properties

Molecular Weight	286.02
ALogP	1.3705
MLogP	1.9
XLogP	4.041
HDA	4
HBD	4
Rotatable Bonds	5
TPSA	71.76
RO5 Violation	0