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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416417
CHEMBL416417
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H21N5O5

Additional synonyms for CHEMBL416417 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)Nc2[nH]c(nc2C1=O)c3ccc(OCC(=O)NCCO)cc3
Standard InChI InChI=1S/C18H21N5O5/c1-2-8-23-17(26)14-16(22-18(23)27)21-15( ...
Download InChI
Standard InChI Key OKIZRSLVLMFZQA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL416417

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
387.4 387.1543 0.51 8 136.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.03 .86 .72 -1.2 2 28 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL416417. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OKIZRSLVLMFZQA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416417



BindingDB 50110982
PubChem 10452788
PubChem: Thomson Pharma 15474399
ZINC ZINC000013473004

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