Details of the Drug

General Information of Drug (ID: DMKZIES)

Drug Name

Chloroethylclonidine

Synonyms

Chloroethylclonidine; Chlorethylclonidine; UNII-3X825O680H; N-(2,6-Dichloro-4-(((2-chloroethyl)methylamino)methyl)phenyl)-4,5-dihydro-1H-imidazol-2-amine; 3X825O680H; 98086-36-3; 1h-imidazol-2-amine, n-[2,6-dichloro-4-[[(2-chloroethyl)methylamino]methyl]phenyl]-4,5-dihydro-; 1H-Imidazol-2-amine, N-(2,6-dichloro-4-(((2-chloroethyl)methylamino)methyl)phenyl)-4,5-dihydro-; Lopac-B-003; AC1Q3UQS; AC1L2XTB; Lopac0_000195; C11H12Cl3N3; SCHEMBL4107963; CHEMBL326967; SCHEMBL18154646; CTK3I7576; PDSP2_000070; ZINC27089957

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 (mw)

335.7

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H17Cl3N4
IUPAC Name: N-[2,6-dichloro-4-[[2-chloroethyl(methyl)amino]methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
Canonical SMILES: CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl
InChI: InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)
InChIKey: XFDVJGKSQRUEEM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 104973
CAS Number: 77472-95-8
TTD ID: D05QTJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Agonist	[1]
Adrenergic receptor alpha-2C (ADRA2C)	TT2NUT5	ADA2C_HUMAN	Agonist	[1]

------------------------------------------------------------------------------------

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
Adrenergic receptor alpha-2C (ADRA2C)	DTT	ADRA2C	1.76E-01	-0.06	-0.28

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Selective irreversible binding of chloroethylclonidine at alpha 1- and alpha 2-adrenoceptor subtypes. Mol Pharmacol. 1993 Dec;44(6):1165-70.