6-(2-(2-(3-fluorophenyl)pyrrolidin-1-yl)ethoxy)-3,4-dihydroquinolin-2(1H)-one

ID: ALA5283146

Chembl Id: CHEMBL5283146

Max Phase: Preclinical

Molecular Formula: C21H23FN2O2

Molecular Weight: 354.43

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(OCCN3CCCC3c3cccc(F)c3)ccc2N1

Standard InChI:  InChI=1S/C21H23FN2O2/c22-17-4-1-3-16(13-17)20-5-2-10-24(20)11-12-26-18-7-8-19-15(14-18)6-9-21(25)23-19/h1,3-4,7-8,13-14,20H,2,5-6,9-12H2,(H,23,25)

Standard InChI Key:  ZHGIASFMHGIOQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283146

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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: 354.43

Molecular Weight (Monoisotopic): 354.1744

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 3.71

CX LogD: 2.70

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -1.24

References

1. Kargbo RB..  (2023)  Discovery of Selective Aldehyde Dehydrogenase Inhibitors for the Treatment of Cancer.,  14  (2.0): [PMID:36793436] [10.1021/acsmedchemlett.2c00543]

Source

Source(1):

• Scientific Literature