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Dasatinib (monohydrate) (Standard)

CAT: 0804-HY-10181BRSize: 1 EachDry Ice: NoHazardous: No
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Description
Dasatinib (monohydrate) (Standard) is the analytical standard of Dasatinib (monohydrate) . This product is intended for research and analytical applications. Dasatinib (BMS-354825) monohydrate is a highly potent, ATP competitive, orally active dual Src/Bcr-Abl inhibitor with potent antitumor activity. The Kis are 16 pM and 30 pM for Src and Bcr-Abl, respectively. Dasatinib monohydrate inhibits Bcr-Abl and Src with IC50s of [1]. Dasatinib monohydrate also induces apoptosis and autophagy.
CAS Number
863127-77-9
Product Name Alternative
BMS-354825 (monohydrate) (Standard)
UNSPSC
12352005
Target
Apoptosis; Autophagy; Bcr-Abl; Reference Standards; Src
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; Others; Protein Tyrosine Kinase/RTK
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dasatinib-monohydrate-standard.html
Smiles
O=C(C1=CN=C(NC2=NC(C)=NC(N3CCN(CCO)CC3)=C2)S1)NC4=C(C)C=CC=C4Cl.[H]O[H]
Molecular Formula
C22H28ClN7O3S
Molecular Weight
506.02
References & Citations
[1]Lombardo LJ, et al. Discovery of N- (2-chloro-6-methyl- phenyl) -2- (6- (4- (2-hydroxyethyl) - piperazin-1-yl) -2-methylpyrimidin-4- ylamino) thiazole-5-carboxamide (BMS-354825), a dual Src/Abl kinase inhibitor with potent antitumor activity in preclinical assays. J Med Chem. 2004 Dec 30;47 (27) :6658-61.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Dasatinib Monohydrate

Dasatinib monohydrate is a hydrate that is the monohydrate of dasatinib. It is used 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 antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous).

CAS Number863127-77-9
PubChem CID11540687
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;hydrate
Molecular FormulaC22H28ClN7O3S
Molecular Weight506.0
Topological Polar Surface Area136
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity642
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O
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
InChIKey
XHXFZZNHDVTMLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dasatinib Monohydrate
CAS: 863127-77-9
CID: 11540687
Formula: C22H28ClN7O3S
MW: 506.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass505.1662866
Monoisotopic Mass505.1662866
Topological Polar Surface Area136 Ų
Heavy Atom Count34
Formal Charge0
Complexity642
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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