ID: ALA3799913

Max Phase: Preclinical

Molecular Formula: C16H12N2O2

Molecular Weight: 264.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(-c2cc(-c3ccccc3)ccn2)cc1O

Standard InChI:  InChI=1S/C16H12N2O2/c19-14-7-9-18(11-15(14)20)16-10-13(6-8-17-16)12-4-2-1-3-5-12/h1-11,20H

Standard InChI Key:  QWTHMOHMTPERDO-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: 264.28

Molecular Weight (Monoisotopic): 264.0899

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.91

CX Basic pKa: 4.68

CX LogP: 3.18

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.66

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