ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1229569
CHEMBL1229569
Compound Name ATIZORAM
ChEMBL Synonyms ATIZORAM
Max Phase 0
Trade Names
Molecular Formula C18H24N2O3

Additional synonyms for CHEMBL1229569 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1O[C@H]2C[C@@H]3CC[C@H]2C3)C4CNC(=O)NC4
Standard InChI InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8 ...
Download InChI
Standard InChI Key LITNEAPWQHVPOK-FFSVYQOJSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1229569

Molecule Features

CHEMBL1229569 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ATIZORAM
The Cochrane Collaboration ATIZORAM

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1229569. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3333 Phosphodiesterase 4A Sus scrofa 0.998
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.912

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3333 Phosphodiesterase 4A Sus scrofa 1.000
CHEMBL275 Phosphodiesterase 4B Homo sapiens 0.952
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.349
CHEMBL238 Dopamine transporter Homo sapiens 0.293

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
316.4 316.1787 2.3 4 59.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.45 2.45 1 23 0.9

Structural Alerts

There are no structural alerts for CHEMBL1229569

Compound Cross References

ChemSpider ChemSpider:LITNEAPWQHVPOK-FFSVYQOJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1229569



eMolecules 31240994 36500428
EPA CompTox Dashboard DTXSID90151212
FDA SRS O84FJB49WI
IBM Patent System 5D917CC42699ACF73F44476D67DE97B4
MolPort MolPort-009-019-632
PDBe 0CP
PubChem 9861730
PubChem: Thomson Pharma 16602593 14825941
SureChEMBL SCHEMBL118783
ZINC ZINC000003810794

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