2-(2-Fluoro-4-biphenylyl)-N-[2-[4-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidine-3-yl]propanamide

ID: ALA2281804

PubChem CID: 72722211

Max Phase: Preclinical

Molecular Formula: C25H20F4N2O2S

Molecular Weight: 488.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)NN1C(=O)CSC1c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)c(F)c1

Standard InChI:  InChI=1S/C25H20F4N2O2S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23(33)30-31-22(32)14-34-24(31)17-7-10-19(11-8-17)25(27,28)29/h2-13,15,24H,14H2,1H3,(H,30,33)

Standard InChI Key:  CHZHFHLMIDXVQH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2281804

   2-(2-fluoro-4-biphenylyl)-N-[2-[4-(trifluoromethyl)phenyl]-4-oxo-1,3-thiazolidine-3-yl]propanamide

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: 488.51

Molecular Weight (Monoisotopic): 488.1182

AlogP: 5.92

#Rotatable Bonds: 5

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.76

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.95

References

1. Ckla P, Tatar E, Kucukguzel I, Sahin F, Yurdakul D, Basu A, Krishnan R, Nichols DB, Kaushik-Basu N, Kucukguzel SG.  (2013)  Synthesis and characterization of flurbiprofen hydrazide derivatives as potential anti-HCV, anticancer and antimicrobial agents,  22  (12): [10.1007/s00044-013-0550-3]

Source

Source(1):

• Scientific Literature