Details of the Drug

General Information of Drug (ID: DMH7GKB)

Drug Name

Cloranolol

Synonyms

Chloranolol-d9; Cloranolol; Cloranolol (INN); Cloranolol [INN]; Cloranolol-d9; Cloranololum; Cloranololum [INN-Latin]; Tobanum-d9; chloranolol; chlorpropanol; 1-(2,5-dichlorophenoxy)-3-tertiary-butylamino-2-propanol; 1-(tert-Butylamino)-3-(2,5-dichlorophenoxy)-2-propanol; 1-(tert-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol; 2-Propanol, 1-(2,5-dichlorophenoxy)-3-((1,1-dimethylethyl)amino)-; 39563-28-5; AC1L240Q; C13H19Cl2NO2; CHEBI:135217; CHEMBL156791; Gyki 41099; SCHEMBL80493; tobanum, hydrochloride, (+-)-isomer

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

292.2

Topological Polar Surface Area (xlogp)

3.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H19Cl2NO2
IUPAC Name: 1-(tert-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol
Canonical SMILES: CC(C)(C)NCC(COC1=C(C=CC(=C1)Cl)Cl)O
InChI: XYCMOTOFHFTUIU-UHFFFAOYSA-N
InChIKey: 1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3

Cross-matching ID

PubChem CID: 65814
ChEBI ID: CHEBI:135217
CAS Number: 39563-28-5
DrugBank ID: DB13508
INTEDE ID: DR0357

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6)_{Main DME}	DECB0K3	CP2D6_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	G-SRS database: CLORANOLOL
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4	Effect of genetic polymorphism on the metabolism of endogenous neuroactive substances, progesterone and p-tyramine, catalyzed by CYP2D6. Brain Res Mol Brain Res. 2004 Oct 22;129(1-2):117-23.
5	CYP2D6 polymorphisms and tamoxifen metabolism: clinical relevance. Curr Oncol Rep. 2010 Jan;12(1):7-15.
6	Metabolic interactions between acetaminophen (paracetamol) and two flavonoids, luteolin and quercetin, through in-vitro inhibition studies. J Pharm Pharmacol. 2017 Dec;69(12):1762-1772.
7	Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675.
8	Inhibition of cytochrome P450 2D6: structure-activity studies using a series of quinidine and quinine analogues. Chem Res Toxicol. 2003 Apr;16(4):450-9.
9	Effects of propofol on human hepatic microsomal cytochrome P450 activities. Xenobiotica. 1998 Sep;28(9):845-53.
10	Pharmacogenetics of schizophrenia. Am J Med Genet. 2000 Spring;97(1):98-106.
11	Roles of CYP2A6 and CYP2B6 in nicotine C-oxidation by human liver microsomes. Arch Toxicol. 1999 Mar;73(2):65-70.
12	Structure-activity relationship for human cytochrome P450 substrates and inhibitors. Drug Metab Rev. 2002 Feb-May;34(1-2):69-82.