Details of the Drug

General Information of Drug (ID: DMWO1Z7)

Drug Name

3-(aminomethyl)-4-(thiophen-3-yl)butanoic acid

Synonyms

CHEMBL382417; 3-(aminomethyl)-4-(thiophen-3-yl)butanoic acid; SCHEMBL6376202

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)

199.27

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H13NO2S
IUPAC Name: 3-(aminomethyl)-4-thiophen-3-ylbutanoic acid
Canonical SMILES: C1=CSC=C1CC(CC(=O)O)CN
InChI: InChI=1S/C9H13NO2S/c10-5-8(4-9(11)12)3-7-1-2-13-6-7/h1-2,6,8H,3-5,10H2,(H,11,12)
InChIKey: DZFWQAKTRWBNFX-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	Heteroaromatic side-chain analogs of pregabalin. Bioorg Med Chem Lett. 2006 May 1;16(9):2329-32.