(3,4-dihydroquinolin-1(2H)-yl)(2-(3-(trifluoromethyl)phenoxy)pyridin-3-yl)methanone

ID: ALA5279619

Chembl Id: CHEMBL5279619

Max Phase: Preclinical

Molecular Formula: C22H17F3N2O2

Molecular Weight: 398.38

Names and Identifiers

Canonical SMILES:  O=C(c1cccnc1Oc1cccc(C(F)(F)F)c1)N1CCCc2ccccc21

Standard InChI:  InChI=1S/C22H17F3N2O2/c23-22(24,25)16-8-3-9-17(14-16)29-20-18(10-4-12-26-20)21(28)27-13-5-7-15-6-1-2-11-19(15)27/h1-4,6,8-12,14H,5,7,13H2

Standard InChI Key:  ARQDIVACZSGTEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279619

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.38

Molecular Weight (Monoisotopic): 398.1242

AlogP: 5.49

#Rotatable Bonds: 3

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.59

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.74

References

1. Xu Y..  (2016)  Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases.,  59  (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342]

Source

Source(1):

• Scientific Literature