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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87079
CHEMBL87079
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H35N5O2

Additional synonyms for CHEMBL87079 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccccc3)C(=O)NCC4(CCCCC4)c ...
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Standard InChI InChI=1S/C31H35N5O2/c1-30(36-29(38)35-24-12-4-2-5-13-24,20-2 ...
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Standard InChI Key KBRYXXQXNXKGKB-PMERELPUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL87079

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
509.7 509.2791 5.7 8 98.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 4 2 7 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.72 5.65 6.26 6.26 4 38 0.25

Structural Alerts

There are 2 structural alerts for CHEMBL87079. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBRYXXQXNXKGKB-PMERELPUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87079



BindingDB 50071752
PubChem 44321085
ZINC ZINC000026577591

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