ID: ALA2260274

Max Phase: Preclinical

Molecular Formula: C28H23F2N3O6

Molecular Weight: 535.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2nc(C)c(=O)n(CC3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O

Standard InChI:  InChI=1S/C28H23F2N3O6/c1-16-12-27(38-24(16)35,19-4-8-21(29)9-5-19)14-32-23(34)18(3)31-33(26(32)37)15-28(13-17(2)25(36)39-28)20-6-10-22(30)11-7-20/h4-11H,1-2,12-15H2,3H3

Standard InChI Key:  BWWIFPBXBUSKON-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: 535.50

Molecular Weight (Monoisotopic): 535.1555

AlogP: 2.79

#Rotatable Bonds: 6

Polar Surface Area: 109.49

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -0.32

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