Product Ingredient Lapatinib ditosylatefor DB01259 (Lapatinib)

Name
Lapatinib ditosylate
Drug
DB01259 (Lapatinib)
Structure
Thumb
Synonyms
Lapatinib ditoluenesulfonate monohydrate / Lapatinib ditosylate monohydrate / Lapatinib tosilate / Lapatinib tosilate hydrate
UNII
G873GX646R
CAS Number
388082-78-8
Weight
Average: 943.47
Monoisotopic: 942.1841276
Chemical Formula
C43H44ClFN4O11S3
InChI Key
XNRVGTHNYCNCFF-UHFFFAOYSA-N
InChI
InChI=1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2
IUPAC Name
bis(4-methylbenzene-1-sulfonic acid) N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-(5-{[(2-methanesulfonylethyl)amino]methyl}furan-2-yl)quinazolin-4-amine hydrate
SMILES
O.CC1=CC=C(C=C1)S(O)(=O)=O.CC1=CC=C(C=C1)S(O)(=O)=O.CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC=C2N=CN=C(NC3=CC(Cl)=C(OCC4=CC=CC(F)=C4)C=C3)C2=C1
External Links
ChemSpider
9731817
ChEMBL
CHEMBL1201179
Predicted Properties
PropertyValueSource
Water Solubility0.0223 mg/mLALOGPS
logP5.18ALOGPS
logP4.64ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)16.44ChemAxon
pKa (Strongest Basic)6.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.35 Å2ChemAxon
Rotatable Bond Count13ChemAxon
Refractivity152.42 m3·mol-1ChemAxon
Polarizability61.19 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon