(E)-N-(1-Ethyl-7-(trifluoromethyl)quinolin-4(1H)-ylidene)biphenyl-4-amine

ID: ALA2381816

Chembl Id: CHEMBL2381816

PubChem CID: 71682957

Max Phase: Preclinical

Molecular Formula: C24H19F3N2

Molecular Weight: 392.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1cc/c(=N\c2ccc(-c3ccccc3)cc2)c2ccc(C(F)(F)F)cc21

Standard InChI:  InChI=1S/C24H19F3N2/c1-2-29-15-14-22(21-13-10-19(16-23(21)29)24(25,26)27)28-20-11-8-18(9-12-20)17-6-4-3-5-7-17/h3-16H,2H2,1H3/b28-22+

Standard InChI Key:  CONZDGPSNYNAEY-XAYXJRQQSA-N

Alternative Forms

1. Parent:

   

   ALA2381816

   1-ethyl-N-(4-phenylphenyl)-7-(trifluoromethyl)quinolin-4-imine

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: 392.42

Molecular Weight (Monoisotopic): 392.1500

AlogP: 6.58

#Rotatable Bonds: 3

Polar Surface Area: 17.29

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.01

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.07

References

1. Rodrigues T, da Cruz FP, Lafuente-Monasterio MJ, Gonçalves D, Ressurreição AS, Sitoe AR, Bronze MR, Gut J, Schneider G, Mota MM, Rosenthal PJ, Prudêncio M, Gamo FJ, Lopes F, Moreira R..  (2013)  Quinolin-4(1H)-imines are potent antiplasmodial drugs targeting the liver stage of malaria.,  56  (11): [PMID:23701465] [10.1021/jm400246e]

Source

Source(1):

• Scientific Literature