2-(8-hydroxyquinolin-2-yl)-3-(4-phenoxyphenyl)thiazolidin-4-one

ID: ALA4784882

PubChem CID: 162665798

Max Phase: Preclinical

Molecular Formula: C24H18N2O3S

Molecular Weight: 414.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CSC(c2ccc3cccc(O)c3n2)N1c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C24H18N2O3S/c27-21-8-4-5-16-9-14-20(25-23(16)21)24-26(22(28)15-30-24)17-10-12-19(13-11-17)29-18-6-2-1-3-7-18/h1-14,24,27H,15H2

Standard InChI Key:  ZEMPCJSAHRGRGB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4784882

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.49

Molecular Weight (Monoisotopic): 414.1038

AlogP: 5.51

#Rotatable Bonds: 4

Polar Surface Area: 62.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.30

CX Basic pKa: 3.46

CX LogP: 4.77

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -0.66

References

1. Bhat SY,Jagruthi P,Srinivas A,Arifuddin M,Qureshi IA.  (2020)  Synthesis and characterization of quinoline-carbaldehyde derivatives as novel inhibitors for leishmanial methionine aminopeptidase 1.,  186  [PMID:31759728] [10.1016/j.ejmech.2019.111860]

Source

Source(1):

• Scientific Literature