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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL145072
CHEMBL145072
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H33F3N6O6

Additional synonyms for CHEMBL145072 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCC1=C(C(N(C(=O)NCCCN2CCN(CC2)c3ccccc3C(=O)N)C(=O)N1)c4cc(F ...
Download SMILES
Standard InChI InChI=1S/C29H33F3N6O6/c1-43-16-22-24(27(40)44-2)25(18-14-20( ...
Download InChI
Standard InChI Key JHAYORQLJMSTOO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL145072

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
618.6 618.2414 2.26 10 146.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 1 12 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.68 7.58 3.09 2.68 2 44 0.21

Structural Alerts

There are 4 structural alerts for CHEMBL145072. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JHAYORQLJMSTOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL145072



BindingDB 50082837
Nikkaji J1.206.319I
PubChem 10747201

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