ID: ALA2260265

Max Phase: Preclinical

Molecular Formula: C15H12FN3O4

Molecular Weight: 317.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2ncc(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O

Standard InChI:  InChI=1S/C15H12FN3O4/c1-9-6-15(23-13(9)21,10-2-4-11(16)5-3-10)8-19-14(22)18-12(20)7-17-19/h2-5,7H,1,6,8H2,(H,18,20,22)

Standard InChI Key:  ADVFNFBQVJYLLD-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: 317.28

Molecular Weight (Monoisotopic): 317.0812

AlogP: 0.47

#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: 7.00

CX Basic pKa:

CX LogP: 1.90

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.37

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