Dasatinib monohydrateProduct ingredient for Dasatinib

Name
Dasatinib monohydrate
Drug Entry
Dasatinib

Dasatinib is an oral dual BCR/ABL and Src family tyrosine kinase inhibitor approved for use in patients with chronic myelogenous leukemia (CML). The main targets of Dasatinib, are BCRABL, SRC, Ephrins and GFR.

Accession Number
DBSALT001849
Structure
Thumb
Synonyms
Dasatinib / Dasatinib hydrate
UNII
RBZ1571X5H
CAS Number
863127-77-9
Weight
Average: 506.02
Monoisotopic: 505.1662867
Chemical Formula
C22H28ClN7O3S
InChI Key
XHXFZZNHDVTMLI-UHFFFAOYSA-N
InChI
InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2
IUPAC Name
N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide hydrate
SMILES
O.CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CCN(CCO)CC1
External Links
KEGG Drug
D06414
ChemSpider
9715466
ChEBI
70839
Predicted Properties
PropertyValueSource
Water Solubility0.0128 mg/mLALOGPS
logP2.77ALOGPS
logP3.83ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)7.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.51 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity133.08 m3·mol-1ChemAxon
Polarizability52.12 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon