Details of the Drug

General Information of Drug (ID: DMSZ7UE)

Drug Name

Dichloroisoproterenol

Synonyms

Dichloroisoproterenol; Dichlorisoproterenol; Dichloroisoprenaline; Dichlorisoprenaline [German]; 59-61-0; 3,4-Dichlor-isoproterenol [German]; 1-(3,4-Dichlorophenyl)-2-isopropylaminoethanol; BRN 2807251; CHEMBL30816; beta-Hydroxy-N-isopropyl-3,4-dichlorophenethylamine; 3,4-Dichloro-alpha-(isopropylaminomethyl)benzyl alcohol; N-(beta-(3,4-Dichlorophenyl)-beta-hydroxyethyl)isopropylamine; 3,4-Dichloro-alpha-(((1-methylethyl)amino)methyl)benzenemethanol; 1-(3,4-Dichlorophenyl)-2-(isopropylamino)ethanol; BENZYL ALCOHOL, 3,4-D

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)

248.15

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H15Cl2NO
IUPAC Name: 1-(3,4-dichlorophenyl)-2-(propan-2-ylamino)ethanol
Canonical SMILES: CC(C)NCC(C1=CC(=C(C=C1)Cl)Cl)O
InChI: InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5806
CAS Number: 59-61-0
DrugBank ID: DB12803
TTD ID: D0XX5S

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-1 (ADRB1)	TTR6W5O	ADRB1_HUMAN	Inhibitor	[1]
Adrenergic receptor beta-2 (ADRB2)	TT2CJVK	ADRB2_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
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	4.88E-01	-0.05	-0.12
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	7.10E-01	0.06	0.09

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The [(methyloxy)imino]methyl moiety as a bioisoster of aryl. A novel class of completely aliphatic beta-adrenergic receptor antagonists. J Med Chem. 1994 May 13;37(10):1518-25.