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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442780
CHEMBL2442780
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H24N2O4

Additional synonyms for CHEMBL2442780 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCNC(=O)C[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C12H24N2O4/c1-3-4-5-13-9(15)6-8-11(17)12(18)10(16)7 ...
Download InChI
Standard InChI Key SOHCMNMIHBITMP-RULNCXCMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442780

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
260.3 260.1736 -1.26 5 101.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.8 7.8 .43 0 0 18 0.4

Structural Alerts

There are 2 structural alerts for CHEMBL2442780. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SOHCMNMIHBITMP-RULNCXCMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442780



BindingDB 50442347
PubChem 72206069
ZINC ZINC000096286024

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