RACECADOTRIL

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A07XA04
UNII: 76K53XP4TO

Structure
InChI Key ODUOJXZPIYUATO-UHFFFAOYSA-N
Smile CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChI
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23NO4S
Molecular Weight 385.49
AlogP 2.98
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 72.47
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 20300 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 99000 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Diarrhea 3 D003967 ClinicalTrials
Diarrhea, Infantile 3 D003968 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 81110-73-8
ChEBI 91508
ChEMBL CHEMBL2103772
DrugBank DB11696
DrugCentral 60
FDA SRS 76K53XP4TO
PubChem 107751
SureChEMBL SCHEMBL373243
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