ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1215588
CHEMBL1215588
Compound Name
ChEMBL Synonyms 3-({9-[Butyl(Methyl)]Amino}Nonanoyl(Hydroxy)Amino)Propanoicacid Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C17H35ClN2O4

Additional synonyms for CHEMBL1215588 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CCCCN(C)CCCCCCCCC(=O)N(O)CCC(=O)O
Standard InChI InChI=1S/C17H34N2O4.ClH/c1-3-4-13-18(2)14-10-8-6-5-7-9-11-16 ...
Download InChI
Standard InChI Key VJNUIYKPYDEVGR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1215588

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
330.5 330.2519 3.14 15 81.08 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.35 9.86 3.34 .84 0 23 0.27

Structural Alerts

There are 12 structural alerts for CHEMBL1215588. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VJNUIYKPYDEVGR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1215588



PubChem 46899764
PubChem: Thomson Pharma 99353092

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