Zamicastat hydrochlorideProduct ingredient for Zamicastat

Show full entry for Zamicastat
Name
Zamicastat hydrochloride
Drug Entry
Zamicastat

Zamicastat has been used in trials studying the treatment of Hypertension and Chronic Heart Failure.

See full entry for Zamicastat
Accession Number
DBSALT002186
Structure
Similar Structures
Synonyms
Zamicastat HCl
UNII
PXQ9G79I10
CAS Number
1383828-47-4
Weight
Average: 437.93
Monoisotopic: 437.1140175
Chemical Formula
C21H22ClF2N3OS
InChI Key
OIXMDJZVHVPBNM-GMUIIQOCSA-N
InChI
InChI=1S/C21H21F2N3OS.ClH/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14;/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28);1H/t18-;/m1./s1
IUPAC Name
5-[2-(benzylamino)ethyl]-1-[(3R)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-2,3-dihydro-1H-imidazole-2-thione hydrochloride
SMILES
Cl.FC1=CC(F)=C2OC[C@@H](CC2=C1)N1C(=S)NC=C1CCNCC1=CC=CC=C1
ChemSpider
32700759
Predicted Properties
PropertyValueSource
Water Solubility0.00542 mg/mLALOGPS
logP3.24ALOGPS
logP3.85Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.35Chemaxon
pKa (Strongest Basic)8.98Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area36.53 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity110.47 m3·mol-1Chemaxon
Polarizability40.3 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon