Details of the Drug

General Information of Drug (ID: DMTBG57)

Drug Name

(S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid

Synonyms

CHEMBL208216; (S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid; SCHEMBL6375241

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

183.2

Logarithm of the Partition Coefficient (xlogp)

-2.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C9H13NO3
IUPAC Name: (3S)-3-(aminomethyl)-4-(furan-2-yl)butanoic acid
Canonical SMILES: C1=COC(=C1)C[C@@H](CC(=O)O)CN
InChI: InChI=1S/C9H13NO3/c10-6-7(5-9(11)12)4-8-2-1-3-13-8/h1-3,7H,4-6,10H2,(H,11,12)/t7-/m0/s1
InChIKey: JASKMEUWYOXVFB-ZETCQYMHSA-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]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Heteroaromatic side-chain analogs of pregabalin. Bioorg Med Chem Lett. 2006 May 1;16(9):2329-32.