6,7-Dimethoxy-4-(3-(pyrrolidin-1-yl)propoxy)-2-(4-(trifluoromethyl)phenyl)quinoline

ID: ALA4748994

Chembl Id: CHEMBL4748994

PubChem CID: 162650206

Max Phase: Preclinical

Molecular Formula: C25H27F3N2O3

Molecular Weight: 460.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCCC3)c2cc1OC

Standard InChI:  InChI=1S/C25H27F3N2O3/c1-31-23-14-19-21(16-24(23)32-2)29-20(17-6-8-18(9-7-17)25(26,27)28)15-22(19)33-13-5-12-30-10-3-4-11-30/h6-9,14-16H,3-5,10-13H2,1-2H3

Standard InChI Key:  ZCTGTZBAZSPJMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748994

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.50

Molecular Weight (Monoisotopic): 460.1974

AlogP: 5.80

#Rotatable Bonds: 8

Polar Surface Area: 43.82

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.49

CX LogP: 5.05

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.05

References

1. Elbadawi MM,Eldehna WM,Wang W,Agama KK,Pommier Y,Abe M.  (2021)  Discovery of 4-alkoxy-2-aryl-6,7-dimethoxyquinolines as a new class of topoisomerase I inhibitors endowed with potent in vitro anticancer activity.,  215  [PMID:33631697] [10.1016/j.ejmech.2021.113261]

Source

Source(1):

• Scientific Literature