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

ID: ALA5271934

Chembl Id: CHEMBL5271934

Max Phase: Preclinical

Molecular Formula: C21H19FN4O2S

Molecular Weight: 410.47

Names and Identifiers

Canonical SMILES:  CN(C)c1nc(-c2cccc(F)c2)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)s1

Standard InChI:  InChI=1S/C21H19FN4O2S/c1-26(2)21-25-18(13-4-3-5-14(22)10-13)19(29-21)20(28)23-15-7-8-16-12(11-15)6-9-17(27)24-16/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,23,28)(H,24,27)

Standard InChI Key:  UPJMHXMNZZSWQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271934

   ---

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: 410.47

Molecular Weight (Monoisotopic): 410.1213

AlogP: 4.15

#Rotatable Bonds: 4

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: 0.30

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -2.01

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