ID: ALA3103502

Max Phase: Preclinical

Molecular Formula: C16H11NO2

Molecular Weight: 249.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(/C=C/c2ccncc2)coc2ccccc12

Standard InChI:  InChI=1S/C16H11NO2/c18-16-13(6-5-12-7-9-17-10-8-12)11-19-15-4-2-1-3-14(15)16/h1-11H/b6-5+

Standard InChI Key:  MVGLSFLBADJFKA-AATRIKPKSA-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: 249.27

Molecular Weight (Monoisotopic): 249.0790

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.27

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.11

References

1. Conti C, Proietti Monaco L, Desideri N..  (2014)  Synthesis and anti-rhinovirus activity of novel 3-[2-(pyridinyl)vinyl]substituted -2H-chromenes and -4H-chromen-4-ones.,  22  (3): [PMID:24360829] [10.1016/j.bmc.2013.11.054]

Source

Source(1):

• Scientific Literature