ID: ALA3798854

Max Phase: Preclinical

Molecular Formula: C15H11N3O2

Molecular Weight: 265.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(-c2cc(-c3ccccn3)ccn2)cc1O

Standard InChI:  InChI=1S/C15H11N3O2/c19-13-5-8-18(10-14(13)20)15-9-11(4-7-17-15)12-3-1-2-6-16-12/h1-10,20H

Standard InChI Key:  XNTYTZUAWNZFBW-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: 265.27

Molecular Weight (Monoisotopic): 265.0851

AlogP: 2.00

#Rotatable Bonds: 2

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.65

CX Basic pKa: 4.41

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.02

References

1. Zhao Z, Harrison ST, Schubert JW, Sanders JM, Polsky-Fisher S, Zhang NR, McLoughlin D, Gibson CR, Robinson RG, Sachs NA, Kandebo M, Yao L, Smith SM, Hutson PH, Wolkenberg SE, Barrow JC..  (2016)  Synthesis and optimization of N-heterocyclic pyridinones as catechol-O-methyltransferase (COMT) inhibitors.,  26  (12): [PMID:27133481] [10.1016/j.bmcl.2016.03.095]

Source

Source(1):

• Scientific Literature