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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182113
CHEMBL3182113
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H25NO3

Additional synonyms for CHEMBL3182113 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C)C
Standard InChI InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15 ...
Download InChI
Standard InChI Key FJDPATXIBIBRIM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182113

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
375.5 375.1834 5.83 6 59.32 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.45 6.45 2 28 0.47

Structural Alerts

There are 2 structural alerts for CHEMBL3182113. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FJDPATXIBIBRIM-UHFFFAOYSA-N
PubChem SID: 144212236

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182113



ACToR 39515-40-7
ChEBI 31450
eMolecules 510740
EPA CompTox Dashboard DTXSID4032536
IBM Patent System B0E007DC7C20CE515BB686A764CE14D5
KEGG Ligand C12962
MolPort MolPort-003-933-630
Nikkaji J15.835F
PubChem 38283
PubChem: Thomson Pharma 14829065
SureChEMBL SCHEMBL26783

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