DIEPALRESTAT CHOLINE

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Salt-form
UNII 16AHE7410O

Structure

InChI Key WKSNHZZSMLFYFI-UROVXFGGSA-M
Smiles CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1.CC(/C=C1\SC(=S)N(CC(=O)[O-])C1=O)=C\c1ccccc1.C[N+](C)(C)CCO
InChI
InChI=1S/2C15H13NO3S2.C5H14NO/c2*1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12;1-6(2,3)4-5-7/h2*2-8H,9H2,1H3,(H,17,18);7H,4-5H2,1-3H3/q;;+1/p-1/b2*10-7+,12-8-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H39N3O7S4
Molecular Weight 741.98
AlogP 2.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 57.61
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL4297277
FDA SRS 16AHE7410O
PubChem 117587644
CONTENTS