ID: ALA1367319

Max Phase: Preclinical

Molecular Formula: C12H15N3O2

Molecular Weight: 233.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccco1)C12CN3CN(CN(C3)C1)C2

Standard InChI:  InChI=1S/C12H15N3O2/c16-11(10-2-1-3-17-10)12-4-13-7-14(5-12)9-15(6-12)8-13/h1-3H,4-9H2

Standard InChI Key:  CKTKQIYIBIHXME-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: 233.27

Molecular Weight (Monoisotopic): 233.1164

AlogP: 0.27

#Rotatable Bonds: 2

Polar Surface Area: 39.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.70

CX LogP: 0.49

CX LogD: 0.49

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.35

References

1. PubChem BioAssay data set, 

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):

• PubChem BioAssays
• Patent Bioactivity Data