ID: ALA3212675

Max Phase: Preclinical

Molecular Formula: C23H19N3O5

Molecular Weight: 417.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)c1

Standard InChI:  InChI=1S/C23H19N3O5/c1-16-3-2-4-19(13-16)23(28)31-21-11-7-18(8-12-21)15-24-25-22(27)14-17-5-9-20(10-6-17)26(29)30/h2-13,15H,14H2,1H3,(H,25,27)/b24-15+

Standard InChI Key:  OICGLRSLQPEING-BUVRLJJBSA-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: 417.42

Molecular Weight (Monoisotopic): 417.1325

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 110.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.81

CX Basic pKa: 1.20

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.21

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays