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

ID: ALA5274968

Chembl Id: CHEMBL5274968

Max Phase: Preclinical

Molecular Formula: C19H14FN3O2S

Molecular Weight: 367.41

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(NC(=O)c3scnc3-c3cccc(F)c3)ccc2N1

Standard InChI:  InChI=1S/C19H14FN3O2S/c20-13-3-1-2-12(8-13)17-18(26-10-21-17)19(25)22-14-5-6-15-11(9-14)4-7-16(24)23-15/h1-3,5-6,8-10H,4,7H2,(H,22,25)(H,23,24)

Standard InChI Key:  IQHDLMUVJQAUFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274968

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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: 367.41

Molecular Weight (Monoisotopic): 367.0791

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.46

CX Basic pKa: 0.08

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.88

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