CARBENOXOLONE SODIUM

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: F1MP7242Z5

Structure
InChI Key BQENDLAVTKRQMS-SBBGFIFASA-L
Smile CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C.[Na+].[Na+]
InChI
InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H48Na2O7
Molecular Weight 614.73
AlogP 6.83
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 117.97
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 41.0

Pharmacology

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
- 1906 - 1070 15

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 31351
ChEMBL CHEMBL1697717
EPA CompTox DTXSID7045572
FDA SRS F1MP7242Z5
PubChem 636402
SureChEMBL SCHEMBL57233
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