ID: ALA4105651

Max Phase: Preclinical

Molecular Formula: C29H27F3N2O4

Molecular Weight: 524.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(OC)cc1

Standard InChI:  InChI=1S/C29H27F3N2O4/c1-3-4-5-6-26-27(20-9-11-21(12-10-20)29(30,31)32)28(35)24-17-22(34(36)37)13-16-25(24)33(26)18-19-7-14-23(38-2)15-8-19/h7-17H,3-6,18H2,1-2H3

Standard InChI Key:  NSTYPBJWXZMOPL-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: 524.54

Molecular Weight (Monoisotopic): 524.1923

AlogP: 7.39

#Rotatable Bonds: 9

Polar Surface Area: 74.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.90

CX LogD: 7.90

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: -0.85

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