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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513389
CHEMBL513389
Compound Name ICI-118551
ChEMBL Synonyms ICI-118551
Max Phase 0
Trade Names
Molecular Formula C17H27NO2

Additional synonyms for CHEMBL513389 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12
Standard InChI InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)1 ...
Download InChI
Standard InChI Key VFIDUCMKNJIJTO-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL513389

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
277.4 277.2042 3.55 6 41.49 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.1 - 4.01 4 1 20 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL513389. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VFIDUCMKNJIJTO-UHFFFAOYSA-N
PubChem SID: 124880386 SID: 26751905 SID: 50104584
Wikipedia ICI-118,551

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513389



BindingDB 25768
ChEBI 91879
IBM Patent System 2DC8ECB79A93FD0F3C89BB440AE9C322
LINCS LSM-1812
PubChem 3682
PubChem: Drugs of the Future 12013063
PubChem: Thomson Pharma 15393526
SureChEMBL SCHEMBL146178

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