NPASS drugs

Drug Information

Drug ID:	NPD440
Drug Name:
Molecular Formula:	C11H10Cl2N4
Canonical SMILES:	Clc1ccc(cc1Cl)c1c(C)[nH]c(=N)[nH]c1=N
Standard InCHI:	InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
Standard InCHIKey:	VQJHOPSWBGJHQS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD440

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	538
0.1-0.2	7627
0.2-0.3	12869
0.3-0.4	8237
0.4-0.5	1462
0.5-0.6	147
0.6-0.7	9
0.7-0.8	1
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
Intermediate Similarity	0.7167	NPC77294
Remote Similarity	0.6746	NPC314141
Remote Similarity	0.6744	NPC320656
Remote Similarity	0.6356	NPC469330
Remote Similarity	0.6336	NPC125416
Remote Similarity	0.6218	NPC322040
Remote Similarity	0.6218	NPC7067
Remote Similarity	0.608	NPC471310
Remote Similarity	0.6032	NPC275467
Remote Similarity	0.6	NPC139658
Remote Similarity	0.5938	NPC473498
Remote Similarity	0.5912	NPC317564
Remote Similarity	0.5896	NPC288232
Remote Similarity	0.5882	NPC240134
Remote Similarity	0.5859	NPC474559
Remote Similarity	0.5854	NPC471319
Remote Similarity	0.5854	NPC471320
Remote Similarity	0.5846	NPC164802
Remote Similarity	0.5821	NPC113099
Remote Similarity	0.5818	NPC122327
Remote Similarity	0.5818	NPC113000
Remote Similarity	0.5818	NPC112609
Remote Similarity	0.5804	NPC325662
Remote Similarity	0.5804	NPC98269
Remote Similarity	0.5772	NPC108339
Remote Similarity	0.5752	NPC12857
Remote Similarity	0.5726	NPC169016
Remote Similarity	0.5725	NPC302790
Remote Similarity	0.5714	NPC275410
Remote Similarity	0.5694	NPC313722
Remote Similarity	0.5688	NPC229235
Remote Similarity	0.5664	NPC290638
Remote Similarity	0.5641	NPC119677
Remote Similarity	0.563	NPC258046
Remote Similarity	0.5625	NPC276699

Drug Structure

NPD440 OpenBabel08201723202D 21 22 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 -3.0000 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 -2.5981 -1.5000 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 -1.7321 -2.0000 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 -3.4641 -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 -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 -4.3301 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 Cl 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 2.5981 -0.5000 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 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 14 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 M END $$$$

External Identifiers

TTD	DCL000304
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24466
ChEBI
CAS Number

Drug Properties

Molecular Weight	268.03
ALogP	1.3187
MLogP	2.01
XLogP	3.941
HDA	4
HBD	4
Rotatable Bonds	4
TPSA	71.76
RO5 Violation	0