ID: ALA4090195

Max Phase: Preclinical

Molecular Formula: C25H19F3N2O4

Molecular Weight: 468.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cn2c(-c3ccc(C)cc3)c(C(F)(F)F)c(=O)c3cc([N+](=O)[O-])ccc32)cc1

Standard InChI:  InChI=1S/C25H19F3N2O4/c1-15-3-7-17(8-4-15)23-22(25(26,27)28)24(31)20-13-18(30(32)33)9-12-21(20)29(23)14-16-5-10-19(34-2)11-6-16/h3-13H,14H2,1-2H3

Standard InChI Key:  MVNAIETUKOEUSJ-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: 468.43

Molecular Weight (Monoisotopic): 468.1297

AlogP: 5.96

#Rotatable Bonds: 5

Polar Surface Area: 74.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -1.02

References

1. Miliutina M, Ejaz SA, Khan SU, Iaroshenko VO, Villinger A, Iqbal J, Langer P..  (2017)  Synthesis, alkaline phosphatase inhibition studies and molecular docking of novel derivatives of 4-quinolones.,  126  [PMID:27907877] [10.1016/j.ejmech.2016.11.036]

Source

Source(1):

• Scientific Literature