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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL396743
CHEMBL396743
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H39N5O7

Additional synonyms for CHEMBL396743 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N( ...
Download SMILES
Standard InChI InChI=1S/C33H39N5O7/c1-21-13-22(2)30(23(3)14-21)31(40)37-27( ...
Download InChI
Standard InChI Key ZJQXQBNPHQGXKR-VJGNERBWSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL396743

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
617.7 617.2849 3.21 13 159.19 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.4 6.46 5.3 2.06 3 45 0.23

Structural Alerts

There are 3 structural alerts for CHEMBL396743. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZJQXQBNPHQGXKR-VJGNERBWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL396743



BindingDB 50217434
IBM Patent System A1233E92FE162C7C1B740B6E0D8FE02E
PubChem 16756505
PubChem: Thomson Pharma 26745361
SureChEMBL SCHEMBL14453397
ZINC ZINC000014211085

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