Details of the Drug

General Information of Drug (ID: DMFXDY3)

Drug Name

2-(1-(aminomethyl)-3-butylcyclopentyl)acetic acid

Synonyms

CHEMBL602385; 2-(1-(aminomethyl)-3-butylcyclopentyl)acetic 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)

213.32

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H23NO2
IUPAC Name: 2-[1-(aminomethyl)-3-butylcyclopentyl]acetic acid
Canonical SMILES: CCCCC1CCC(C1)(CC(=O)O)CN
InChI: InChI=1S/C12H23NO2/c1-2-3-4-10-5-6-12(7-10,9-13)8-11(14)15/h10H,2-9,13H2,1H3,(H,14,15)
InChIKey: USZXKKPNEFLRDV-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	Synthesis and in vivo evaluation of 3-substituted gababutins. Bioorg Med Chem Lett. 2010 Jan 1;20(1):362-5.