ID: ALA1444979

Max Phase: Preclinical

Molecular Formula: C25H18N4O3

Molecular Weight: 422.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C25H18N4O3/c1-16-19(20-6-2-4-8-22(20)26-16)14-15-24-27-23-9-5-3-7-21(23)25(30)28(24)17-10-12-18(13-11-17)29(31)32/h2-15,26H,1H3/b15-14+

Standard InChI Key:  WLYURXRLNCOTBD-CCEZHUSRSA-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: 422.44

Molecular Weight (Monoisotopic): 422.1379

AlogP: 5.25

#Rotatable Bonds: 4

Polar Surface Area: 93.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.75

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays