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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 292.2
Logarithm of the Partition Coefficient (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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.