4-(3-fluorophenyl)-2-(3-hydroxyazetidin-1-yl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)thiazole-5-carboxamide

ID: ALA5278448

Chembl Id: CHEMBL5278448

Max Phase: Preclinical

Molecular Formula: C22H19FN4O3S

Molecular Weight: 438.48

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(NC(=O)c3sc(N4CC(O)C4)nc3-c3cccc(F)c3)ccc2N1

Standard InChI:  InChI=1S/C22H19FN4O3S/c23-14-3-1-2-13(8-14)19-20(31-22(26-19)27-10-16(28)11-27)21(30)24-15-5-6-17-12(9-15)4-7-18(29)25-17/h1-3,5-6,8-9,16,28H,4,7,10-11H2,(H,24,30)(H,25,29)

Standard InChI Key:  CWZYHYDTJZNWHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278448

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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: 438.48

Molecular Weight (Monoisotopic): 438.1162

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 94.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 0.23

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.81

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