3-[5-[[3-(4-ethoxy-3-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid

ID: ALA4584003

PubChem CID: 1315240

Max Phase: Preclinical

Molecular Formula: C25H23N3O4S2

Molecular Weight: 493.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1C

Standard InChI:  InChI=1S/C25H23N3O4S2/c1-3-32-20-10-9-17(13-16(20)2)23-18(15-28(26-23)19-7-5-4-6-8-19)14-21-24(31)27(25(33)34-21)12-11-22(29)30/h4-10,13-15H,3,11-12H2,1-2H3,(H,29,30)/b21-14-

Standard InChI Key:  PUYYKYHFODSMQI-STZFKDTASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584003

   (Z)-3-(5-((3-(4-ethoxy-3-methylphenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid

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: 493.61

Molecular Weight (Monoisotopic): 493.1130

AlogP: 4.92

#Rotatable Bonds: 8

Polar Surface Area: 84.66

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.01

CX Basic pKa: 1.34

CX LogP: 5.51

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -2.00

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data