Details of the Drug

General Information of Drug (ID: DMRU1KT)

Drug Name

Fasidotril

Synonyms

Fasidotril; Alatriopril; 135038-57-2; AC1NSKG8; SCHEMBL49006; GTPL6501; CHEMBL325695; ZINC1545064; BP-1137; BP1.137; phenylmethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate; benzyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate

Indication

Disease Entry	ICD 11	Status	REF
Hypotension	BA20-BA21	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

443.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H25NO6S
IUPAC Name: benzyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate
Canonical SMILES: C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC3=C(C=C2)OCO3)CSC(=O)C
InChI: InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)/t15-,19+/m0/s1
InChIKey: KKBIUAUSZKGNOA-HNAYVOBHSA-N

Cross-matching ID

PubChem CID: 5311337
CAS Number: 135038-57-2
TTD ID: D0L2IQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Modulator	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6501).
2	Antihypertensive effects of fasidotril, a dual inhibitor of neprilysin and angiotensin-converting enzyme, in rats and humans. Hypertension. 2000 May;35(5):1148-53.