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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1499
CHEMBL1499
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H28O5

Additional synonyms for CHEMBL1499 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C) ...
Download SMILES
Standard InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(2 ...
Download InChI
Standard InChI Key MFYSYFVPBJMHGN-ZPOLXVRWSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1499

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
360.5 360.1937 1.99 2 91.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.37 - 1.43 1.43 0 26 0.79

Structural Alerts

There are 4 structural alerts for CHEMBL1499. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PubChem SID: 144205092 SID: 144211757 SID: 170466316 SID: 26751583 SID: 50104218 SID: 50104219 SID: 50104220 SID: 56422112 SID: 75082 SID: 855981 SID: 90341612

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1499



ACToR 53-06-5
Brenda 112028 104333 90707 920 74689
ChEBI 16962
ChemicalBook CB6413305
eMolecules 29503844 493549
EPA CompTox Dashboard DTXSID5022857
FDA SRS V27W9254FZ
Guide to Pharmacology 5171
Human Metabolome Database HMDB0002802
IBM Patent System 9DE68DB29BE100A4781294618D5EF2FB
KEGG Ligand C00762
LINCS LSM-2965
LipidMaps LMST02030090
Metabolights MTBLC16962
MolPort MolPort-002-529-087
NIH Clinical Collection SAM001246882
Nikkaji J4.139D
PubChem 222786
PubChem: Thomson Pharma 15292905
Recon cortsn
Rhea 16962
SureChEMBL SCHEMBL4888
ZINC ZINC000004083557

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