ID: ALA472402

Max Phase: Preclinical

Molecular Formula: C12H10ClN5

Molecular Weight: 259.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cc(NCc2ccncc2)n2nccc2n1

Standard InChI:  InChI=1S/C12H10ClN5/c13-10-7-12(18-11(17-10)3-6-16-18)15-8-9-1-4-14-5-2-9/h1-7,15H,8H2

Standard InChI Key:  ILLCAVSBXHSMIY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 259.70

Molecular Weight (Monoisotopic): 259.0625

AlogP: 2.39

#Rotatable Bonds: 3

Polar Surface Area: 55.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.02

CX LogP: 1.55

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.89

References

1. Gentles RG, Hu S, Huang Y, Grant-Young K, Poss MA, Andres C, Fiedler T, Knox R, Lodge N, Weaver CD, Harden DG..  (2008)  Preliminary SAR studies on non-apamin-displacing 4-(aminomethylaryl)pyrrazolopyrimidine K(Ca) channel blockers.,  18  (20): [PMID:18824351] [10.1016/j.bmcl.2008.08.026]

Source

Source(1):

• Scientific Literature