ID: ALA3214339

Max Phase: Preclinical

Molecular Formula: C20H18N2O3

Molecular Weight: 334.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OC)c(/C=N/NC(=O)c2cccc3ccccc23)c1

Standard InChI:  InChI=1S/C20H18N2O3/c1-24-16-10-11-19(25-2)15(12-16)13-21-22-20(23)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H,22,23)/b21-13+

Standard InChI Key:  QHIGOPNBCKXMJR-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: 334.38

Molecular Weight (Monoisotopic): 334.1317

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.08

CX Basic pKa: 1.22

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays