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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL8663
CHEMBL8663
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17N

Additional synonyms for CHEMBL8663 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Cc1ccccc1)N(C)CC#C
Standard InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9 ...
Download InChI
Standard InChI Key MEZLKOACVSPNER-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL8663

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
187.3 187.1361 2.18 4 3.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.53 2.68 2.31 1 14 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL8663. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MEZLKOACVSPNER-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL8663



ACToR 2323-36-6
BindingDB 39862
Brenda 77171 2402
ChEBI 50217
Human Metabolome Database HMDB0015171
IBM Patent System ED7999D4C3F7BDB6E8F4CA89061F7BC4
LINCS LSM-45964
Mcule MCULE-3188554308
Metabolights MTBLC50217
Nikkaji J21.365I
PubChem 5195
PubChem: Thomson Pharma 15195276
SureChEMBL SCHEMBL74753

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