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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL591423
CHEMBL591423
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H39N9O3

Additional synonyms for CHEMBL591423 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c ...
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Standard InChI InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42 ...
Download InChI
Standard InChI Key CEIXOLCMCOWYMV-MDULWEFBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL591423

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
609.7 609.3176 3.02 12 155.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 5 2 12 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.7 7.09 2.08 1.9 5 45 0.14

Structural Alerts

There are no structural alerts for CHEMBL591423

Compound Cross References

ChemSpider ChemSpider:CEIXOLCMCOWYMV-MDULWEFBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL591423



BindingDB 50309479
PubChem 46230237
ZINC ZINC000049746981

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