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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18785
CHEMBL18785
Compound Name RU-24969
ChEMBL Synonyms RU-24969
Max Phase 0
Trade Names
Molecular Formula C14H16N2O

Additional synonyms for CHEMBL18785 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2[nH]cc(C3=CCNCC3)c2c1
Standard InChI InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6 ...
Download InChI
Standard InChI Key KRVMLPUDAOWOGN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL18785

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
228.3 228.1263 2.55 2 37.05 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.51 2.53 .19 2 17 0.83

Structural Alerts

There are no structural alerts for CHEMBL18785

Compound Cross References

ChemSpider ChemSpider:KRVMLPUDAOWOGN-UHFFFAOYSA-N
PubChem SID: 11113783 SID: 26751964

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18785



BindingDB 81498
ChEBI 92005
eMolecules 1933772
EPA CompTox Dashboard DTXSID40276045
FDA SRS 2ISE72RACC
Guide to Pharmacology 23
IBM Patent System AC753721CA3BC34308140AD31E1DBF09
LINCS LSM-1976
Mcule MCULE-3532976182
MolPort MolPort-003-983-322
Nikkaji J23.708F
PubChem 108029
PubChem: Thomson Pharma 15220624
SureChEMBL SCHEMBL2359264
ZINC ZINC000002568243

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