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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL145525
CHEMBL145525
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H30F5N5O4

Additional synonyms for CHEMBL145525 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/C28H30F5N5O4/c1-17-23(25(39)42-2)24(18-7-8-21(29)22 ...
Download InChI
Standard InChI Key KTTHVCJSRNMDJY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL145525

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
595.6 595.2218 4.23 9 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 7.6 4.23 4.09 2 42 0.26

Structural Alerts

There are 4 structural alerts for CHEMBL145525. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KTTHVCJSRNMDJY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL145525



BindingDB 50082853
Nikkaji J1.206.301F
PubChem 10627329
PubChem: Thomson Pharma 15657731

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