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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449081
CHEMBL449081
Compound Name AGROCLAVINE
ChEMBL Synonyms Agroclavine
Max Phase 0
Trade Names
Molecular Formula C16H18N2

Additional synonyms for CHEMBL449081 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC(=C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C
Standard InChI InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7- ...
Download InChI
Standard InChI Key XJOOMMHNYOJWCZ-UKRRQHHQSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL449081. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL449081

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
238.3 238.147 3.12 0 19.03 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.26 2.96 2.13 2 18 0.7

Compound Cross References

ChemSpider ChemSpider:XJOOMMHNYOJWCZ-UKRRQHHQSA-N
PubChem SID: 11110694 SID: 26756529 SID: 49648331
Wikipedia Agroclavine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449081



BindinDB 50016490
ChEBI 2519
FDA SRS A8SW57GO7T
IBM Patent System F6CC0968B11C8A5CDF89B63DB1DB3497
IBM Patents US4847262 US4720498 EP0180463A2 US4731367
KEGG Ligand C09023
Nikkaji J6.445I
PubChem 73484
PubChem: Thomson Pharma 16095715
SureChEMBL SCHEMBL183368

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