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

ID: ALA5285815

Chembl Id: CHEMBL5285815

Max Phase: Preclinical

Molecular Formula: C23H21FN4O3S

Molecular Weight: 452.51

Names and Identifiers

Canonical SMILES:  O=C1CCc2cc(NC(=O)c3sc(N4CCOCC4)nc3-c3cccc(F)c3)ccc2N1

Standard InChI:  InChI=1S/C23H21FN4O3S/c24-16-3-1-2-15(12-16)20-21(32-23(27-20)28-8-10-31-11-9-28)22(30)25-17-5-6-18-14(13-17)4-7-19(29)26-18/h1-3,5-6,12-13H,4,7-11H2,(H,25,30)(H,26,29)

Standard InChI Key:  ZHFYGXSOELYTQT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285815

   ---

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: 452.51

Molecular Weight (Monoisotopic): 452.1318

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: 0.24

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -2.16

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