ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104778
CHEMBL2104778
Compound Name TIAPIRINOL
ChEMBL Synonyms TIAPIRINOL
Max Phase 0
Trade Names
Molecular Formula C12H16N2O4S

Additional synonyms for CHEMBL2104778 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc(CO)c(C2NC(CCS2)C(=O)O)c1O
Standard InChI InChI=1S/C12H16N2O4S/c1-6-10(16)9(7(5-15)4-13-6)11-14-8(12(1 ...
Download InChI
Standard InChI Key ZLIAWSCQKUNLSI-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104778

Molecule Features

CHEMBL2104778 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TIAPIRINOL
The Cochrane Collaboration TIAPIRINOL

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
284.3 284.0831 0.77 3 102.68 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.74 6.55 1.85 -1.44 1 19 0.65

Structural Alerts

There are no structural alerts for CHEMBL2104778

Compound Cross References

ChemSpider ChemSpider:ZLIAWSCQKUNLSI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104778



ACToR 14785-50-3
Nikkaji J8.521I
PubChem 3084206
PubChem: Thomson Pharma 15492155

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZLIAWSCQKUNLSI-UHFFFAOYSA-N spacer
spacer