Details of the Drug

General Information of Drug (ID: DM1XY7C)

Drug Name

(4-benzhydrylpiperazin-1-yl)(cyclohexyl)methanone

Synonyms

CHEMBL1088730; AC1LKN75; (4-benzhydrylpiperazin-1-yl)(cyclohexyl)methanone; Oprea1_813517; Oprea1_627428; AC1Q5F91; MolPort-001-543-551; STK413456; BDBM50312578; ZINC19834645; AKOS003287837; MCULE-5141193554; ST50927985; 4-(diphenylmethyl)piperazinyl cyclohexyl ketone; (4-benzhydrylpiperazin-1-yl)-cyclohexylmethanone; 1-cyclohexanecarbonyl-4-(diphenylmethyl)piperazine

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 (mw)

362.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C24H30N2O
IUPAC Name: (4-benzhydrylpiperazin-1-yl)-cyclohexylmethanone
Canonical SMILES: C1CCC(CC1)C(=O)N2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H30N2O/c27-24(22-14-8-3-9-15-22)26-18-16-25(17-19-26)23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2
InChIKey: OZIJATBNGVKZLU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 994313
TTD ID: D01VIA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cannabinoid receptor 1 (CB1)	TT6OEDT	CNR1_HUMAN	Inhibitor	[1]
Cannabinoid receptor 2 (CB2)	TTMSFAW	CNR2_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
Cannabinoid receptor 1 (CB1)	DTT	CNR1	5.59E-02	-0.22	-0.45
Cannabinoid receptor 1 (CB1)	DTT	CNR1	7.68E-01	-0.06	-0.46

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Discovery of benzhydrylpiperazine derivatives as CB1 receptor inverse agonists via privileged structure-based approach. Eur J Med Chem. 2010 Mar;45(3):1133-9.