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

ID: ALA4742372

Chembl Id: CHEMBL4742372

PubChem CID: 162646831

Max Phase: Preclinical

Molecular Formula: C26H29F3N2O3

Molecular Weight: 474.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2nc(-c3ccc(C(F)(F)F)cc3)cc(OCCCN3CCCCC3)c2cc1OC

Standard InChI:  InChI=1S/C26H29F3N2O3/c1-32-24-15-20-22(17-25(24)33-2)30-21(18-7-9-19(10-8-18)26(27,28)29)16-23(20)34-14-6-13-31-11-4-3-5-12-31/h7-10,15-17H,3-6,11-14H2,1-2H3

Standard InChI Key:  ZGXFUWVNQWIUBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4742372

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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: 474.52

Molecular Weight (Monoisotopic): 474.2130

AlogP: 6.19

#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: 9.36

CX LogP: 5.50

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.02

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