ID: ALA2440767

Max Phase: Preclinical

Molecular Formula: C11H7FN2O2

Molecular Weight: 218.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cncnc1)c1cc(F)ccc1O

Standard InChI:  InChI=1S/C11H7FN2O2/c12-8-1-2-10(15)9(3-8)11(16)7-4-13-6-14-5-7/h1-6,15H

Standard InChI Key:  MQTRLTUDZPQIJJ-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: 218.19

Molecular Weight (Monoisotopic): 218.0492

AlogP: 1.55

#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: 6.83

CX Basic pKa: 1.19

CX LogP: 2.00

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -1.02

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