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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3235416
CHEMBL3235416
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H27N5O4

Additional synonyms for CHEMBL3235416 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(CCCc2ccccc2)CC(=O)O
Standard InChI InChI=1S/C20H27N5O4/c1-21-20(29)17(10-16-11-22-14-23-16)24-1 ...
Download InChI
Standard InChI Key QEPAXTJXHXPFJN-KRWDZBQOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3235416

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
401.5 401.2063 0.2 12 127.42 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.1 7.15 1.8 -.98 2 29 0.4

Structural Alerts

There are 2 structural alerts for CHEMBL3235416. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QEPAXTJXHXPFJN-KRWDZBQOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3235416



BindingDB 50005641
Brenda 206356
PDBe MGJ
PubChem 54589400
PubChem: Thomson Pharma 131339103
SureChEMBL SCHEMBL12198648
ZINC ZINC000095921402

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