ID: ALA220118

Max Phase: Preclinical

Molecular Formula: C15H12FN3

Molecular Weight: 253.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)nc1N

Standard InChI:  InChI=1S/C15H12FN3/c16-11-5-3-9(4-6-11)12-7-14(10-1-2-10)19-15(18)13(12)8-17/h3-7,10H,1-2H2,(H2,18,19)

Standard InChI Key:  QPYANFLUOHWHOF-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: 253.28

Molecular Weight (Monoisotopic): 253.1015

AlogP: 3.22

#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: 3.97

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.48

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