ID: ALA3944476

Max Phase: Preclinical

Molecular Formula: C15H13N3O4

Molecular Weight: 299.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1

Standard InChI:  InChI=1S/C15H13N3O4/c19-14-7-3-12(4-8-14)10-16-17-15(20)9-11-1-5-13(6-2-11)18(21)22/h1-8,10,19H,9H2,(H,17,20)/b16-10+

Standard InChI Key:  MLHMJTNYCDGHND-MHWRWJLKSA-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: 299.29

Molecular Weight (Monoisotopic): 299.0906

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 104.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 1.37

CX LogP: 2.58

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.46

References

1.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

Source

Source(1):

• Patent Bioactivity Data