ID: ALA2260264

Max Phase: Preclinical

Molecular Formula: C15H13N3O4

Molecular Weight: 299.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2ncc(=O)[nH]c2=O)(c2ccccc2)OC1=O

Standard InChI:  InChI=1S/C15H13N3O4/c1-10-7-15(22-13(10)20,11-5-3-2-4-6-11)9-18-14(21)17-12(19)8-16-18/h2-6,8H,1,7,9H2,(H,17,19,21)

Standard InChI Key:  MUSXFHAISQTFPS-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: 299.29

Molecular Weight (Monoisotopic): 299.0906

AlogP: 0.33

#Rotatable Bonds: 3

Polar Surface Area: 94.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.85

CX Basic pKa:

CX LogP: 1.76

CX LogD: 1.12

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -0.04

References

1. Huang P, Lee K.  (2011)  Synthesis and antibacterial evaluation of 6-azapyrimidines with -methylene--(4-substituted phenyl)--butyrolactone pharmacophores,  20  (7): [10.1007/s00044-010-9438-7]

Source

Source(1):

• Scientific Literature