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]
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
ChEBI ID
CHEMBL88034
TTD ID
D0T6DR
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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