4-(2-Benzenesulfinyl-ethyl)-1,2-diphenyl-pyrazolidine-3,5-dione

ID: ALA832

Chembl Id: CHEMBL832

Max Phase: Approved

First Approval: 1959

Molecular Formula: C23H20N2O3S

Molecular Weight: 404.49

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Sulphinpyrazone | NSC-75925

Trade Names(3): Anturan | Anturane | Sulfinpyrazone

Canonical SMILES:  O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1

Standard InChI:  InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

Standard InChI Key:  MBGGBVCUIVRRBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA832

   SULFINPYRAZONE

Molecule Features

Natural Product: Yes

Oral: Yes

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: 404.49

Molecular Weight (Monoisotopic): 404.1195

AlogP: 3.80

#Rotatable Bonds: 6

Polar Surface Area: 63.68

Molecular Species: ACID

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.86

CX Basic pKa: ┄

CX LogP: 3.19

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: 0.10

References

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Source

Source(15):

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• Zimmerman Lab Biotransformation data Dec 2023