ID: ALA2260271

Max Phase: Preclinical

Molecular Formula: C27H21F2N3O6

Molecular Weight: 521.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC(Cn2ncc(=O)n(CC3(c4ccc(F)cc4)CC(=C)C(=O)O3)c2=O)(c2ccc(F)cc2)OC1=O

Standard InChI:  InChI=1S/C27H21F2N3O6/c1-16-11-26(37-23(16)34,18-3-7-20(28)8-4-18)14-31-22(33)13-30-32(25(31)36)15-27(12-17(2)24(35)38-27)19-5-9-21(29)10-6-19/h3-10,13H,1-2,11-12,14-15H2

Standard InChI Key:  KRYNMJHPWZEDRG-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: 521.48

Molecular Weight (Monoisotopic): 521.1398

AlogP: 2.48

#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: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.36

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