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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL227213
CHEMBL227213
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H17N3O

Additional synonyms for CHEMBL227213 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N
Standard InChI InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(1 ...
Download InChI
Standard InChI Key GENAHGKEFJLNJB-QMTHXVAHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL227213

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
267.3 267.1372 1.5 1 62.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.26 3.11 2.85 2 20 0.82

Structural Alerts

There are no structural alerts for CHEMBL227213

Compound Cross References

ChemSpider ChemSpider:GENAHGKEFJLNJB-QMTHXVAHSA-N
Wikipedia Ergine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL227213



ChEBI 4819
eMolecules 31230804
FDA SRS 073830XH10
IBM Patent System 9036114EB0342BB600B57F7FF0525270
KEGG Ligand C09160
Metabolights MTBLC4819
Nikkaji J6.152B
PubChem 442072
PubChem: Thomson Pharma 26690311
SureChEMBL SCHEMBL183540
ZINC ZINC000056727892

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