ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL145122
CHEMBL145122
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H33F2N5O5

Additional synonyms for CHEMBL145122 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 ...
Download SMILES
Standard InChI InChI=1S/C29H33F2N5O5/c1-18-25(27(38)41-3)26(21-7-10-23(30)2 ...
Download InChI
Standard InChI Key VOBJKTXVNRAUOO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL145122

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
569.6 569.245 3.6 8 111.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 10 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.61 7.54 3.08 2.96 2 41 0.28

Structural Alerts

There are 4 structural alerts for CHEMBL145122. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VOBJKTXVNRAUOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL145122



BindingDB 50082838
Nikkaji J1.206.299K
PubChem 10840781
PubChem: Thomson Pharma 15882224

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