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

ID: ALA5286018

Chembl Id: CHEMBL5286018

Max Phase: Preclinical

Molecular Formula: C23H22FN5O2S

Molecular Weight: 451.53

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(NC(=O)c3sc(N4CCNCC4)nc3-c3cccc(F)c3)ccc2N1

Standard InChI:  InChI=1S/C23H22FN5O2S/c24-16-3-1-2-15(12-16)20-21(32-23(28-20)29-10-8-25-9-11-29)22(31)26-17-5-6-18-14(13-17)4-7-19(30)27-18/h1-3,5-6,12-13,25H,4,7-11H2,(H,26,31)(H,27,30)

Standard InChI Key:  RWSLPHBDZBEFLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286018

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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: 451.53

Molecular Weight (Monoisotopic): 451.1478

AlogP: 3.50

#Rotatable Bonds: 4

Polar Surface Area: 86.36

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: 8.64

CX LogP: 3.83

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -1.96

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