ID: ALA3401545

Max Phase: Preclinical

Molecular Formula: C18H13NO2

Molecular Weight: 275.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc2ccccc2n1)c1ccccc1O

Standard InChI:  InChI=1S/C18H13NO2/c20-17-8-4-2-6-15(17)18(21)12-11-14-10-9-13-5-1-3-7-16(13)19-14/h1-12,20H/b12-11+

Standard InChI Key:  BWMOQTVQVZYKLI-VAWYXSNFSA-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: 275.31

Molecular Weight (Monoisotopic): 275.0946

AlogP: 3.84

#Rotatable Bonds: 3

Polar Surface Area: 50.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.19

CX Basic pKa: 3.87

CX LogP: 4.63

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -0.25

References

1. Radhakrishnan SK, Shimmon RG, Conn C, Baker AT..  (2015)  Azachalcones: a new class of potent polyphenol oxidase inhibitors.,  25  (8): [PMID:25782744] [10.1016/j.bmcl.2015.02.060]

2.  (2013)  Family of PFKFB3 inhibitors with anti-neoplastic activities, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data