NPASS drugs

Drug Information

Drug ID:	NPD410
Drug Name:	BW-1003C87
Molecular Formula:	C10H7Cl3N4
Canonical SMILES:	Clc1cc(Cl)c(c(c1)c1c[nH]c(=N)[nH]c1=N)Cl
Standard InCHI:	InChI=1S/C10H7Cl3N4/c11-4-1-5(8(13)7(12)2-4)6-3-16-10(15)17-9(6)14/h1-3H,(H4,14,15,16,17)
Standard InCHIKey:	WKJFILILEWPMQF-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD410

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	857
0.1-0.2	10071
0.2-0.3	13250
0.3-0.4	5660
0.4-0.5	972
0.5-0.6	74
0.6-0.7	6
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	0.6587	NPC77294
Remote Similarity	0.6222	NPC320656
Remote Similarity	0.6198	NPC469330
Remote Similarity	0.6198	NPC7067
Remote Similarity	0.6198	NPC322040
Remote Similarity	0.6074	NPC125416
Remote Similarity	0.5887	NPC108339
Remote Similarity	0.5852	NPC314141
Remote Similarity	0.5841	NPC139658
Remote Similarity	0.584	NPC471319
Remote Similarity	0.584	NPC471320
Remote Similarity	0.5739	NPC12857
Remote Similarity	0.5714	NPC169016
Remote Similarity	0.562	NPC258046

Drug Structure

NPD410 OpenBabel08201723122D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 -1.7321 -1.0000 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 -2.5981 0.5000 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 -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 -0.8660 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 -5.1962 -0.0000 0.0000 Cl 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 -1.7321 2.0000 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 -1.5000 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 -0.0000 2.0000 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 -0.8660 -2.5000 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 4 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 6 2 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 10 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	DIB016287
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.97
ALogP	1.5493
MLogP	1.79
XLogP	3.801
HDA	4
HBD	4
Rotatable Bonds	4
TPSA	71.76
RO5 Violation	0