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
ATC Code
C07AA27: Cloranolol
C07AA: Beta blocking agents, non-selective
C07A: BETA BLOCKING AGENTS
C07: BETA BLOCKING AGENTS
C: CARDIOVASCULAR SYSTEM
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
InChI=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
InChIKey
XYCMOTOFHFTUIU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
65814
ChEBI ID
CHEMBL135217
CAS Number
39563-28-5
UNII
Q3U058H86V
DrugBank ID
DB13508
INTEDE ID
DR0357
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.