4-Chloro-3,8-diphenyl-2-(trifluoromethyl)quinoline

ID: ALA4161473

Chembl Id: CHEMBL4161473

PubChem CID: 145957948

Max Phase: Preclinical

Molecular Formula: C22H13ClF3N

Molecular Weight: 383.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1nc2c(-c3ccccc3)cccc2c(Cl)c1-c1ccccc1

Standard InChI:  InChI=1S/C22H13ClF3N/c23-19-17-13-7-12-16(14-8-3-1-4-9-14)20(17)27-21(22(24,25)26)18(19)15-10-5-2-6-11-15/h1-13H

Standard InChI Key:  LGTJZLYRPABBJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161473

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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

Calculated Properties

Molecular Weight: 383.80

Molecular Weight (Monoisotopic): 383.0689

AlogP: 7.24

#Rotatable Bonds: 2

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.29

CX LogD: 7.29

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.63

References

1. Kuhrt D, Ejaz SA, Afzal S, Khan SU, Lecka J, Sévigny J, Ehlers P, Spannenberg A, Iqbal J, Langer P..  (2017)  Chemoselective synthesis and biological evaluation of arylated 2-(Trifluoromethyl) quinolines as nucleotide pyrophosphatase (NPPs) inhibitors.,  138  [PMID:28735213] [10.1016/j.ejmech.2017.07.017]

Source

Source(1):

• Scientific Literature