ID: ALA4077772

Max Phase: Preclinical

Molecular Formula: C23H15F3N2O3

Molecular Weight: 424.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H15F3N2O3/c1-13-2-4-15(5-3-13)21-20(14-6-8-16(9-7-14)23(24,25)26)22(29)18-12-17(28(30)31)10-11-19(18)27-21/h2-12H,1H3,(H,27,29)

Standard InChI Key:  MUANCYDZXSNIHY-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: 424.38

Molecular Weight (Monoisotopic): 424.1035

AlogP: 6.10

#Rotatable Bonds: 3

Polar Surface Area: 76.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.90

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