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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL81925
CHEMBL81925
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17N3O

Additional synonyms for CHEMBL81925 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C2N(CCc3c2[nH]c4ccccc34)C(=O)c5ccccc15
Standard InChI InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13- ...
Download InChI
Standard InChI Key TXDUTHBFYKGSAH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL81925

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
303.4 303.1372 3.31 0 39.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.12 3.89 3.89 3 23 0.69

Structural Alerts

There are no structural alerts for CHEMBL81925

Compound Cross References

ChemSpider ChemSpider:TXDUTHBFYKGSAH-UHFFFAOYSA-N
PubChem SID: 174006267 SID: 26756934

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL81925



BindingDB 50016250
ChEBI 95196
ChemicalBook CB7344026
eMolecules 1935828
IBM Patent System 9B39853C19CD976E944B6E3614ABE2CF
LINCS LSM-6483
Mcule MCULE-3374039628
MolPort MolPort-003-983-878
Nikkaji J3.055.175C
PubChem 151289
PubChem: Thomson Pharma 14751849
Selleck Evodiamine(Isoevodiamine)
SureChEMBL SCHEMBL139349

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