ID: ALA2440766

Max Phase: Preclinical

Molecular Formula: C12H10N2O2

Molecular Weight: 214.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(O)c(C(=O)c2cncnc2)c1

Standard InChI:  InChI=1S/C12H10N2O2/c1-8-2-3-11(15)10(4-8)12(16)9-5-13-7-14-6-9/h2-7,15H,1H3

Standard InChI Key:  BGJPJCPOUAXYOC-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: 214.22

Molecular Weight (Monoisotopic): 214.0742

AlogP: 1.72

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.46

CX Basic pKa: 1.19

CX LogP: 2.37

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -0.61

References

1. Raj T, Singh N, Ishar MP..  (2013)  Unusual transformation of substituted-3-formylchromones to pyrimidine analogues: synthesis and antimicrobial activities of 5-(o-hydroxyaroyl)pyrimidines.,  23  (22): [PMID:24120267] [10.1016/j.bmcl.2013.09.024]

Source

Source(1):

• Scientific Literature