CARBETAPENTANE CITRATE

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Synonyms
Status
Molecule Category Salt-form
UNII 4SH0MFJ5HJ
EPA CompTox DTXSID10177717

Structure

InChI Key AKJDEXBCRLOVTH-UHFFFAOYSA-N
Smiles CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H39NO10
Molecular Weight 525.6
AlogP 3.4
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 38.77
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Sigma opioid receptor agonist AGONIST PMC PubMed PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 86.24-97.23
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 86.24-97.23
Plasmodium falciparum
- 630.96-794.33 - - -

Target Conservation

Protein: Sigma opioid receptor
Description: Sigma non-opioid intracellular receptor 1
Organism : Homo sapiens
Q99720 ENSG00000147955

Cross References

Resources Reference
ChEBI 31352
ChEMBL CHEMBL1256696
FDA SRS 4SH0MFJ5HJ
SureChEMBL SCHEMBL160096
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