Ispinesib MesylateProduct ingredient for Ispinesib

Name
Ispinesib Mesylate
Drug Entry
Ispinesib
Accession Number
DBSALT001998
Structure
Thumb
Synonyms
Not Available
UNII
R6ZMD4UH3D
CAS Number
514820-03-2
Weight
Average: 613.17
Monoisotopic: 612.2173192
Chemical Formula
C31H37ClN4O5S
InChI Key
MRKSDPIHUJSKRA-HZPIKELBSA-N
InChI
InChI=1S/C30H33ClN4O2.CH4O3S/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22;1-5(2,3)4/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3;1H3,(H,2,3,4)/t27-;/m1./s1
IUPAC Name
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide; methanesulfonic acid
SMILES
CS(O)(=O)=O.CC(C)[C@@H](N(CCCN)C(=O)C1=CC=C(C)C=C1)C1=NC2=CC(Cl)=CC=C2C(=O)N1CC1=CC=CC=C1
ChemSpider
4953366
ChEMBL
CHEMBL2347651
Predicted Properties
PropertyValueSource
Water Solubility0.00122 mg/mLALOGPS
logP4.71ALOGPS
logP5.53ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)9.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area79 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity151.42 m3·mol-1ChemAxon
Polarizability56.34 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon