ID: ALA3715519

Max Phase: Preclinical

Molecular Formula: C17H12N2O2

Molecular Weight: 276.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1

Standard InChI:  InChI=1S/C17H12N2O2/c20-15(12-8-10-18-11-9-12)7-6-14-5-4-13-2-1-3-16(21)17(13)19-14/h1-11,21H/b7-6+

Standard InChI Key:  DROJYBGOPVMSMV-VOTSOKGWSA-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: 276.30

Molecular Weight (Monoisotopic): 276.0899

AlogP: 3.23

#Rotatable Bonds: 3

Polar Surface Area: 63.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.92

CX Basic pKa: 4.18

CX LogP: 2.76

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.48

References

1.  (2013)  Family of PFKFB3 inhibitors with anti-neoplastic activities, 

Source

Source(1):

• Patent Bioactivity Data