ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253745
CHEMBL253745
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H25ClN2O

Additional synonyms for CHEMBL253745 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2cc[nH]c2c1c3cc(C)c4NC(C)(C)CC(C)c4c3Cl
Standard InChI InChI=1S/C22H25ClN2O/c1-12-10-15(18-16(26-5)7-6-14-8-9-24-21 ...
Download InChI
Standard InChI Key IFFNOGXSDVOOPK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL253745

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
368.9 368.1655 6.5 2 37.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 1 3 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.82 5.88 5.88 3 26 0.54

Structural Alerts

There are no structural alerts for CHEMBL253745

Compound Cross References

ChemSpider ChemSpider:IFFNOGXSDVOOPK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253745



BindingDB 50377349
IBM Patent System EB7E4B141134C01C2734F552958289B3
PubChem 25167502
PubChem: Thomson Pharma 57273293
SureChEMBL SCHEMBL5504408

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