[5-(4-Chloro-benzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]-acetic acid

ID: ALA19490

Chembl Id: CHEMBL19490

Cas Number: 33369-31-2

PubChem CID: 5733

Max Phase: Approved

First Approval: 1980

Molecular Formula: C15H14ClNO3

Molecular Weight: 291.73

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(7): Zomepirac Sodium | Zomepirac sodium salt dihydrate | Zomaxin | Zomepirac sodium anhydrous | Zopirac | MCN-2783-21-98 | NSC-757379

Canonical SMILES:  Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

Standard InChI Key:  ZXVNMYWKKDOREA-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA19490

   ZOMEPIRAC SODIUM

2. Parent:

   

   ALA19490

   ZOMEPIRAC
3. 

   ALA19490

   Zomax
4. 

   ALA19490

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 291.73

Molecular Weight (Monoisotopic): 291.0662

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 59.30

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -0.65

References

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Source

Source(8):

• Scientific Literature
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• DrugMatrix
• AstraZeneca Deposited Data
• WHO Anatomical Therapeutic Chemical Classification
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6