ID: ALA2260268

Max Phase: Preclinical

Molecular Formula: C16H14FN3O4

Molecular Weight: 331.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2nc(C)c(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O

Standard InChI:  InChI=1S/C16H14FN3O4/c1-9-7-16(24-14(9)22,11-3-5-12(17)6-4-11)8-20-15(23)18-13(21)10(2)19-20/h3-6H,1,7-8H2,2H3,(H,18,21,23)

Standard InChI Key:  FCIODHVPRKAEIC-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: 331.30

Molecular Weight (Monoisotopic): 331.0968

AlogP: 0.78

#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: 6.95

CX Basic pKa:

CX LogP: 1.87

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.48

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