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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL329592
CHEMBL329592
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H43N5O7

Additional synonyms for CHEMBL329592 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
Standard InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11 ...
Download InChI
Standard InChI Key CEAZRRDELHUEMR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL329592

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
477.6 477.3162 -3.33 7 199.73 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 8 2 12 11 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.29 9.77 -2.04 -7.81 0 33 0.18

Structural Alerts

There are 2 structural alerts for CHEMBL329592. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CEAZRRDELHUEMR-UHFFFAOYSA-N
PubChem SID: 174006261 SID: 174006636

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL329592



DrugBank DB00798
eMolecules 1986933
Guide to Pharmacology 2427
Human Metabolome Database HMDB0014936
IBM Patent System 859B963573A17C5297A703EAEF0D079D
MolPort MolPort-005-934-296
Nikkaji J4.074F
PharmGKB PA449753
PubChem 3467
SureChEMBL SCHEMBL537630 SCHEMBL19996168

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