Comment: Active drug formed from the metabolism of prodrug fasidotril. Fasidotrilat has not been assigned an INN itself.
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
4
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
7
|
Topological polar surface area
|
123.66
|
Molecular weight
|
311.08
|
XLogP
|
1.35
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
SCC(C(=O)NC(C(=O)O)C)Cc1ccc2c(c1)OCO2
|
Isomeric SMILES
|
SC[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccc2c(c1)OCO2
|
InChI
|
InChI=1S/C14H17NO5S/c1-8(14(17)18)15-13(16)10(6-21)4-9-2-3-11-12(5-9)20-7-19-11/h2-3,5,8,10,21H,4,6-7H2,1H3,(H,15,16)(H,17,18)/t8-,10+/m0/s1
|
InChI Key
|
TXSINLUUGRGAJO-WCBMZHEXSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|