Details of the Drug

General Information of Drug (ID: DMC8G7X)

Drug Name

fasidotrilat

Synonyms

AC1O52DL; DTXSID20159221; (2R)-2-[[(2R)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

311.36

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H17NO5S
IUPAC Name: (2S)-2-[[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC2=C(C=C1)OCO2)CS
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
InChIKey: TXSINLUUGRGAJO-WCBMZHEXSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Inhibitor	[2]
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

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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: 6502).
2	Protease inhibitors in the clinic. Med Chem. 2005 Jan;1(1):71-104.
3	Modelling of aldose reductase inhibitory activity of pyrrol-1-yl-acetic acid derivatives by means of multivariate statistics. Med Chem. 2005 Jul;1(4):321-6.