ID: ALA220684

Max Phase: Preclinical

Molecular Formula: C18H12ClN3

Molecular Weight: 305.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1N

Standard InChI:  InChI=1S/C18H12ClN3/c19-16-9-5-4-8-13(16)14-10-17(12-6-2-1-3-7-12)22-18(21)15(14)11-20/h1-10H,(H2,21,22)

Standard InChI Key:  DOTFDSKMEYTLRC-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: 305.77

Molecular Weight (Monoisotopic): 305.0720

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 62.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.67

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.40

References

1. Richardson CM, Gillespie RJ, Williamson DS, Jordan AM, Fink A, Knight AR, Sellwood DM, Misra A..  (2006)  Identification of non-furan containing A2A antagonists using database mining and molecular similarity approaches.,  16  (23): [PMID:16971117] [10.1016/j.bmcl.2006.08.116]

Source

Source(1):

• Scientific Literature