ID: ALA375764

Max Phase: Preclinical

Molecular Formula: C18H11Cl2N3

Molecular Weight: 340.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2Cl)nc1N

Standard InChI:  InChI=1S/C18H11Cl2N3/c19-12-7-5-11(6-8-12)14-9-17(23-18(22)15(14)10-21)13-3-1-2-4-16(13)20/h1-9H,(H2,22,23)

Standard InChI Key:  PPNTZGRFYNKJDB-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: 340.21

Molecular Weight (Monoisotopic): 339.0330

AlogP: 5.18

#Rotatable Bonds: 2

Polar Surface Area: 62.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.38

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -1.45

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