ID: ALA3213709

Max Phase: Preclinical

Molecular Formula: C19H15FN2O

Molecular Weight: 306.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H15FN2O/c20-17-10-8-14(9-11-17)13-21-22-19(23)12-16-6-3-5-15-4-1-2-7-18(15)16/h1-11,13H,12H2,(H,22,23)/b21-13+

Standard InChI Key:  PZDUQHZQWYHABI-FYJGNVAPSA-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: 306.34

Molecular Weight (Monoisotopic): 306.1168

AlogP: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 1.87

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays