ID: ALA1509453

Max Phase: Preclinical

Molecular Formula: C21H17N3O4

Molecular Weight: 375.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)ONc2ccc(N=NC(=O)c3ccccc3O)cc2)cc1

Standard InChI:  InChI=1S/C21H17N3O4/c1-14-6-8-15(9-7-14)21(27)28-24-17-12-10-16(11-13-17)22-23-20(26)18-4-2-3-5-19(18)25/h2-13,24-25H,1H3

Standard InChI Key:  DODHZFAYTKKOSI-UHFFFAOYSA-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: 375.38

Molecular Weight (Monoisotopic): 375.1219

AlogP: 4.81

#Rotatable Bonds: 5

Polar Surface Area: 100.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.59

CX Basic pKa: 2.97

CX LogP: 6.02

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays