Drug Information

Drug General Information
Drug ID
D0NW3Z
Former ID
DNC011093
Drug Name
COCAINE.HCL
Drug Type
Small molecular drug
Indication Discovery agent Investigative [528826]
Structure
Download
2D MOL

3D MOL
Formula
C17H22ClNO4
Canonical SMILES
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl
InChI
1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13-,14+,15-;/m1./s1
InChIKey
PIQVDUKEQYOJNR-RWXTUVLLSA-N
PubChem Compound ID
5871
PubChem Substance ID
29224899, 50058681, 57323007, 77296657, 103830448, 104117650, 104310490, 134348298, 162865558
Target and Pathway
Target(s) Sodium-dependent dopamine transporter Target Info Inhibitor [528826]
Sodium-dependent serotonin transporter Target Info Inhibitor [528826]
KEGG Pathway Dopaminergic synapse
Parkinson's disease
Cocaine addiction
Amphetamine addiction
Alcoholismhsa04726:Serotonergic synapse
NetPath Pathway TCR Signaling Pathway
PANTHER Pathway Adrenaline and noradrenaline biosynthesis
Parkinson disease
Dopamine receptor mediated signaling pathwayP04373:5HT1 type receptor mediated signaling pathway
5HT2 type receptor mediated signaling pathway
5HT3 type receptor mediated signaling pathway
5HT4 type receptor mediated signaling pathway
Pathway Interaction Database Alpha-synuclein signaling
Reactome Na+/Cl- dependent neurotransmitter transporters
WikiPathways Monoamine Transport
NRF2 pathway
Dopaminergic Neurogenesis
Parkinsons Disease Pathway
Transport of glucose and other sugars, bile salts and organic acids, metal ions and amine compounds
Neurotransmitter Clearance In The Synaptic CleftWP727:Monoamine Transport
SIDS Susceptibility Pathways
Synaptic Vesicle Pathway
Serotonin Transporter Activity
References
Ref 528826J Med Chem. 2007 May 31;50(11):2718-31. Epub 2007 May 10.Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate.
Ref 528826J Med Chem. 2007 May 31;50(11):2718-31. Epub 2007 May 10.Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate.

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