fasidotril

Ligand id: 6501

Name: fasidotril

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 116.23
Molecular weight 443.14
XLogP 4.65
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Is prodrug? Yes
Active form fasidotrilat
IUPAC Name
phenylmethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate
International Nonproprietary Names
INN number INN
7286 fasidotril
Synonyms
aladotril | BP-1137
Database Links
CAS Registry No. 135038-57-2 (source: PubChem)
ChEMBL Ligand CHEMBL325695
PubChem CID 5311337
Search Google for chemical match using the InChIKey KKBIUAUSZKGNOA-HNAYVOBHSA-N
Search Google for chemicals with the same backbone KKBIUAUSZKGNOA
Search PubMed clinical trials fasidotril
Search PubMed titles fasidotril
Search PubMed titles/abstracts fasidotril
Search UniChem for chemical match using the InChIKey KKBIUAUSZKGNOA-HNAYVOBHSA-N
Search UniChem for chemicals with the same backbone KKBIUAUSZKGNOA
Comments
Prodrug of fasidotrilat, a combined ACE and NEP inhibitor. There is some ambiguity online as to the exact stereochemistry of fasidotril. Our structure is drawn from the INN document and matches that represented in the PubChem and ChEMBL entries linked to above.