Details of the Drug

General Information of Drug (ID: DMIG5W8)

Drug Name
MCPP
Synonyms 1-(3-Chlorophenyl)piperazine
Indication
Disease Entry ICD 11 Status REF
Mood disorder 6A60-6E23 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 214.64
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H11ClO3
IUPAC Name
2-(4-chloro-2-methylphenoxy)propanoic acid
Canonical SMILES
CC1=C(C=CC(=C1)Cl)OC(C)C(=O)O
InChI
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
InChIKey
WNTGYJSOUMFZEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7153
ChEBI ID
CHEMBL272942
CAS Number
93-65-2
TTD ID
D0S5FQ
INTEDE ID
DR1789
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2C receptor (HTR2C) TTWJBZ5 5HT2C_HUMAN Agonist [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Mood disorder
ICD Disease Classification 6A60-6E23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2C receptor (HTR2C) DTT HTR2C 1.02E-02 -0.45 -0.37
5-HT 2C receptor (HTR2C) DTT HTR2C 2.27E-01 0.27 0.6
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 2.59E-01 6.29E-02 3.14E-01
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 4.84E-01 -8.38E-02 -8.46E-01
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References

1 Dopaminergic mechanisms of reinstatement of MDMA-seeking behaviour in rats. Br J Pharmacol. 2011 Apr;162(8):1770-80.
2 mCPP-induced hyperactivity in 5-HT2C receptor mutant mice is mediated by activation of multiple 5-HT receptor subtypes. Neuropharmacology. 2004 Apr;46(5):663-71.
3 Proof of a 1-(3-chlorophenyl)piperazine (mCPP) intake: use as adulterant of cocaine resulting in drug-drug interactions? J Chromatogr B Analyt Technol Biomed Life Sci. 2007 Aug 15;855(2):127-33.