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]
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
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
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) 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) 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.