Details of the Drug

General Information of Drug (ID: DMJRSIF)

Drug Name

COCAINE.HCL

Synonyms

Cocaine muriate; Cocaine chloride; Sal de merck; l-Cocaine hydrochloride; Cocain-chlorhydrat [German]; EINECS 200-167-1; Cocaine hydrochloride [JAN]; 1alpha-H,5alpha-H-Tropane-2beta-carboxylic acid, 3beta-hydroxy-,; Methyl 3beta-hydroxy-1alphaH,5alphaH-tropan-2beta-carboxylate, benzoate (ester) hydrochloride; Methyl 3-beta-hydroxy-1-alpha-H,5-alpha-H-tropan-2-beta-carboxylate, benzoate (ester) HCl; 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, hydrochloride, (1R-(exo,exo))-

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

339.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C17H22ClNO4
IUPAC Name: methyl (1R,2R,3S,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
Canonical SMILES: CN1[C@@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl
InChI: 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

Cross-matching ID

PubChem CID: 5871
TTD ID: D0NW3Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate. J Med Chem. 2007 May 31;50(11):2718-31.