CARBETAPENTANE CITRATE

Search structure


Synonyms:	Carbetapentane citrate Loucarbate NSC-757833 Pentoxyverine Pentoxyverine citrate Pentoxyverine hydrogen citrate Toclase
Status:	Approved
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
UNII:	4SH0MFJ5HJ

Structure


InChI Key	AKJDEXBCRLOVTH-UHFFFAOYSA-N
Smile	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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	38.77
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	24.0

Pharmacology

Action	Mechanism of Action	Reference
AGONIST	Sigma opioid receptor 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

Indications

Mesh Heading	Maximum Phase	Mesh ID	Reference

Cross References

Resources	Reference
ChEBI	31352
ChEMBL	CHEMBL1256696
EPA CompTox	DTXSID10177717
FDA SRS	4SH0MFJ5HJ
SureChEMBL	SCHEMBL160096

CONTENTS