ID: ALA4104441

Max Phase: Preclinical

Molecular Formula: C25H19F3N2O2

Molecular Weight: 436.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2[nH]c3ccc(NC(=O)C(F)(F)F)cc3c(=O)c2-c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C25H19F3N2O2/c1-14-3-7-16(8-4-14)21-22(17-9-5-15(2)6-10-17)30-20-12-11-18(13-19(20)23(21)31)29-24(32)25(26,27)28/h3-13H,1-2H3,(H,29,32)(H,30,31)

Standard InChI Key:  SRGUHRCIZYWNIM-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: 436.43

Molecular Weight (Monoisotopic): 436.1399

AlogP: 5.98

#Rotatable Bonds: 3

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.83

CX Basic pKa: 0.87

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.76

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