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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2171169
CHEMBL2171169
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H40N8O4

Additional synonyms for CHEMBL2171169 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17 ...
Download InChI
Standard InChI Key MTLMDZJUGDUTCP-PTGPVQHPSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2171169

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
540.7 540.3173 2.25 9 163.68 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 5 1 12 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.18 8.83 3.47 2.03 3 39 0.26

Structural Alerts

There are 3 structural alerts for CHEMBL2171169. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MTLMDZJUGDUTCP-PTGPVQHPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2171169



BindingDB 50396980
PDBe AW1
PubChem 56951879
PubChem: Thomson Pharma 160641208
SureChEMBL SCHEMBL9970132
ZINC ZINC000095557720

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