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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45346
CHEMBL45346
Compound Name
ChEMBL Synonyms PWZ-029
Max Phase 0
Trade Names
Molecular Formula C14H14ClN3O2

Additional synonyms for CHEMBL45346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCc1ncn2c1CN(C)C(=O)c3cc(Cl)ccc23
Standard InChI InChI=1S/C14H14ClN3O2/c1-17-6-13-11(7-20-2)16-8-18(13)12-4-3 ...
Download InChI
Standard InChI Key FXIDXTIMKAEBGY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45346

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
291.7 291.0775 2.26 2 47.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.67 1.58 1.58 2 20 0.85

Structural Alerts

There are no structural alerts for CHEMBL45346

Compound Cross References

ChemSpider ChemSpider:FXIDXTIMKAEBGY-UHFFFAOYSA-N
Wikipedia PWZ-029

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45346



BindingDB 50034820
IBM Patent System 424220DFB11D8A74D95CF0C46FCBB47C
Nikkaji J666.001K
PubChem 9971547
PubChem: Thomson Pharma 14948836
SureChEMBL SCHEMBL6847260
ZINC ZINC000013741309

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