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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL100395
CHEMBL100395
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H33N3O4

Additional synonyms for CHEMBL100395 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
Standard InChI InChI=1S/C17H33N3O4/c1-7-18-14(21)9-8-10-19-15(22)13(11-12(2 ...
Download InChI
Standard InChI Key IAHIIWRFLSEBCC-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL100395

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
343.5 343.2471 1.96 9 96.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.43 - 2.59 2.59 0 24 0.56

Structural Alerts

There are 5 structural alerts for CHEMBL100395. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IAHIIWRFLSEBCC-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL100395



BindingDB 50040008
PubChem 44330943
ZINC ZINC000026749078

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