Details of the Drug

General Information of Drug (ID: DMNSKXR)

Drug Name

4-(2-methoxybenzylthio)-2-aminobutanoic acid

Synonyms

CHEMBL204961; 4-(2-methoxybenzylthio)-2-aminobutanoic acid; BDBM50179708

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)

255.34

Logarithm of the Partition Coefficient (xlogp)

-0.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H17NO3S
IUPAC Name: 2-amino-4-[(2-methoxyphenyl)methylsulfanyl]butanoic acid
Canonical SMILES: COC1=CC=CC=C1CSCCC(C(=O)O)N
InChI: InChI=1S/C12H17NO3S/c1-16-11-5-3-2-4-9(11)8-17-7-6-10(13)12(14)15/h2-5,10H,6-8,13H2,1H3,(H,14,15)
InChIKey: OCNLPBAJIIKAGX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	TTFK1JQ	CA2D1_HUMAN	Inhibitor	[1]

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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
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	9.36E-01	-0.03	-0.13
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	2.81E-05	-0.15	-0.68

Molecular Expression Atlas (MEA)

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References

1	Structure-activity relationships of alpha-amino acid ligands for the alpha2delta subunit of voltage-gated calcium channels. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1138-41.