Details of the Drug

General Information of Drug (ID: DMTYXH1)

Drug Name

3-Aminomethyl-5-methyl-hexanoic acid

Synonyms

3-(aminomethyl)-5-methylhexanoic acid; 128013-69-4; 130912-52-6; rac-Pregabalin; 3-(Aminomethyl)-5-methylhexanoicacid; 3-(aminomethyl)-5-methyl-hexanoic acid; Hexanoic acid,3-(aminomethyl)-5-methyl-; Hexanoic acid, 3-(aminomethyl)-5-methyl-; AYXYPKUFHZROOJ-UHFFFAOYSA-N; NCGC00095186-01; AC1NFWUF; PubChem15652; ACMC-20p1cu; ACMC-1CF05; SCHEMBL15497; CHEMBL88034; PHARMA-0589; KS-00000AKV; CTK4B5836; BCP17115; BCP05685; BBL100350; CA-452; FC0023; ANW-51583; STK894330

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)

159.23

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H17NO2
IUPAC Name: 3-(aminomethyl)-5-methylhexanoic acid
Canonical SMILES: CC(C)CC(CC(=O)O)CN
InChI: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKey: AYXYPKUFHZROOJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4715169
TTD ID: D0T6DR

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]
Voltage-gated calcium channel alpha-2/delta-2 (CACNA2D2)	TTU8P3M	CA2D2_HUMAN	Inhibitor	[1]
Voltage-gated calcium channel alpha-2/delta-3 (CACNA2D3)	TTN7T29	CA2D3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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References

1	Enantioselective synthesis of PD144723: a potent stereospecific anticonvulsant, Bioorg. Med. Chem. Lett. 4(6):823-826 (1994).