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Dasatinib

CAS: 302962-49-8
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302962-49-8

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1 Dasatinib
2 Sprycel
3 BMS-354825
4 Dasatinib anhydrous
5 BMS354825

Dasatinib (anhydrous) is an aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an anticoronaviral agent, an antineoplastic agent and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, an organochlorine compound, an aminopyrimidine, a member of 1,3-thiazoles, a N-arylpiperazine, a N-(2-hydroxyethyl)piperazine, a secondary amino compound and a tertiary amino compound. It is a conjugate base of a dasatinib(1+).

Molecular Formula C22H26ClN7O2S
Canonical SMILES
Isomeric SMILES
Molecular Weight 488.0000
InChIKey ZBNZXTGUTAYRHI-UHFFFAOYSA-N
InChI InChI=1S/C22H26ClN7O2S/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)
XLogP 3.6000
ExactMass 487.1557
MonoisotopicMass 487.1557
TPSA 135.0000
Complexity 642.0000
Charge 0.0000
HBondDonorCount 3
HBondAcceptorCount 9
RotatableBondCount 7
HeavyAtomCount 33
IsotopeAtomCount 0
AtomStereoCount 0
DefinedAtomStereoCount 0
UndefinedAtomStereoCount 0
BondStereoCount 0
DefinedBondStereoCount 0
UndefinedBondStereoCount 0
CovalentUnitCount 1
PatentCount 72831
PatentFamilyCount 14966
LiteratureCount 10570