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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL342731
CHEMBL342731
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H31F2N5O4

Additional synonyms for CHEMBL342731 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=C(C)NC(=O)N(C1c2ccc(F)c(F)c2)C(=O)NCCCN3CCN(CC3)c4 ...
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Standard InChI InChI=1S/C27H31F2N5O4/c1-18-23(25(35)38-2)24(19-9-10-21(28)2 ...
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Standard InChI Key LXRTYSPGPRSKRZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL342731

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
527.6 527.2344 3.29 8 94.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.61 7.64 3.38 3.2 2 38 0.4

Structural Alerts

There are 3 structural alerts for CHEMBL342731. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LXRTYSPGPRSKRZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL342731



BindingDB 50082840
Nikkaji J1.206.309A
PubChem 10554140
PubChem: Thomson Pharma 15581197

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