ID: ALA395101

Max Phase: Preclinical

Molecular Formula: C13H13N7

Molecular Weight: 267.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N/N=C\c1cccnc1)N/N=C\c1cccnc1

Standard InChI:  InChI=1S/C13H13N7/c14-13(19-17-9-11-3-1-5-15-7-11)20-18-10-12-4-2-6-16-8-12/h1-10H,(H3,14,19,20)/b17-9-,18-10-

Standard InChI Key:  CKLWOMHWWAJFMG-XFQWXJFMSA-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: 267.30

Molecular Weight (Monoisotopic): 267.1232

AlogP: 0.96

#Rotatable Bonds: 4

Polar Surface Area: 98.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.48

CX LogP: 0.74

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.44

Np Likeness Score: -0.93

References

1. Furci LM, Lopes P, Eakanunkul S, Zhong S, MacKerell AD, Wilks A..  (2007)  Inhibition of the bacterial heme oxygenases from Pseudomonas aeruginosa and Neisseria meningitidis: novel antimicrobial targets.,  50  (16): [PMID:17629261] [10.1021/jm0700969]

2.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data