N-(3-Fluorophenyl)-2-oxo-7-(thiophen-3-yl)-1,2-dihydroquinoline-4-carboxamide

ID: ALA4171346

Chembl Id: CHEMBL4171346

PubChem CID: 145949191

Max Phase: Preclinical

Molecular Formula: C20H13FN2O2S

Molecular Weight: 364.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(F)c1)c1cc(=O)[nH]c2cc(-c3ccsc3)ccc12

Standard InChI:  InChI=1S/C20H13FN2O2S/c21-14-2-1-3-15(9-14)22-20(25)17-10-19(24)23-18-8-12(4-5-16(17)18)13-6-7-26-11-13/h1-11H,(H,22,25)(H,23,24)

Standard InChI Key:  BFOLBEBMLDXRQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4171346

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.40

Molecular Weight (Monoisotopic): 364.0682

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.99

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.93

References

1. Shahin MI, Roy J, Hanafi M, Wang D, Luesakul U, Chai Y, Muangsin N, Lasheen DS, Abou El Ella DA, Abouzid KA, Neamati N..  (2018)  Synthesis and biological evaluation of novel 2-oxo-1,2-dihydroquinoline-4-carboxamide derivatives for the treatment of esophageal squamous cell carcinoma.,  155  [PMID:29908444] [10.1016/j.ejmech.2018.05.042]

Source

Source(1):

• Scientific Literature