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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1393664
CHEMBL1393664
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21ClN2O

Additional synonyms for CHEMBL1393664 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C1CCCCN1)c2cc(nc3ccccc23)c4ccc(Cl)cc4
Standard InChI InChI=1S/C21H21ClN2O/c22-15-10-8-14(9-11-15)20-13-17(16-5-1- ...
Download InChI
Standard InChI Key VKLJPGAHSLIQKH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1393664

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
352.9 352.1342 4.73 3 45.15 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.22 9.36 4.64 2.77 3 25 0.72

Structural Alerts

There are no structural alerts for CHEMBL1393664

Compound Cross References

ChemSpider ChemSpider:VKLJPGAHSLIQKH-UHFFFAOYSA-N
PubChem SID: 26664278 SID: 77789

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1393664



ACToR 5428-80-8
EPA CompTox Dashboard DTXSID10279588
Guide to Pharmacology 8373
MolPort MolPort-044-561-333
Nikkaji J3.291.782H
PubChem 224644
PubChem: Thomson Pharma 163518662
SureChEMBL SCHEMBL8738855

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