Celiprolol hydrochlorideProduct ingredient for Celiprolol

Name
Celiprolol hydrochloride
Drug Entry
Celiprolol

Celiprolol is indicated for the management of mild to moderate hypertension and effort-induced angina pectoris. It is simultaneously a selective β1 receptor antagonist, a β2 receptor partial agonist and a weak α2 receptor antagonist. In 2010 a clinical trial has suggested a use for this medication in the prevention of vascular complications of a rare inherited disease called vascular Ehlers–Danlos syndrome. This study demonstrated decreased incidence of arterial rupture or dissection (a specific type of arterial rupture in which the layers of the vessel separate prior to complete failure of the artery wall). Celiprolol is not approved for use by the FDA in the treatment of vascular Ehlers–Danlos syndrome.

Accession Number
DBSALT002890
Structure
Synonyms
Celiprolol HCl / Celiprolol hydrochloride
UNII
G1M3398594
CAS Number
57470-78-7
Weight
Average: 415.96
Monoisotopic: 415.2237843
Chemical Formula
C20H34ClN3O4
InChI Key
VKJHTUVLJYWAEY-UHFFFAOYSA-N
InChI
InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H
IUPAC Name
1-{3-acetyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-3,3-diethylurea hydrochloride
SMILES
Cl.CCN(CC)C(=O)NC1=CC=C(OCC(O)CNC(C)(C)C)C(=C1)C(C)=O
ChemSpider
38645
ChEBI
31385
ChEMBL
CHEMBL1742424
Predicted Properties
PropertyValueSource
Water Solubility0.174 mg/mLALOGPS
logP2.29ALOGPS
logP1.5Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)13.55Chemaxon
pKa (Strongest Basic)9.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area90.9 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity108.25 m3·mol-1Chemaxon
Polarizability43.18 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon