Dasatinib monohydrate

Modify Date: 2024-01-02 19:41:30

Dasatinib monohydrate Structure
Dasatinib monohydrate structure
 Common Name Dasatinib monohydrate
CAS Number 863127-77-9 Molecular Weight 506.021
Density 1.408 g/cm3 Boiling Point N/A
Molecular Formula C22H28ClN7O3S Melting Point 97-99 °C(lit.)
MSDS N/A Flash Point N/A

 Use of Dasatinib monohydrate


Dasatinib monohydrate (BMS-354825 monohydrate) is a highly potent, ATP competitive, orally active dual Src/Bcr-Abl inhibitor with potent antitumor activity. The Ki values of 16 pM and 30 pM for Src and Bcr-Abl, respectively[1].

 Names

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
Synonym More Synonyms

 Dasatinib monohydrate Biological Activity

Description Dasatinib monohydrate (BMS-354825 monohydrate) is a highly potent, ATP competitive, orally active dual Src/Bcr-Abl inhibitor with potent antitumor activity. The Ki values of 16 pM and 30 pM for Src and Bcr-Abl, respectively[1].
Related Catalog
Target

Ki: 16 pM (Src), 30 pM (Bcr-Abl)[1] IC50: <1.0 (Bcr-Abl), 0.50 (Src), 0.40 (Lck), 0.50 (Yes), 5.0 (c-Kit), 28 (PDGFRβ), 100 (p38), 180 (Her1), 720 (Her2), 880 (FGFR-1), 1700 (MEK)[1]

In Vitro Dasatinib demonstrates significant activity against Bcr-Abl, Src, Lck, Yes, c-Kit, PDGFRβ, p38, Her1, Her2, FGFR-1, and MEK with IC50s of <1.0, 0.50, 0.40, 0.50, 5.0, 28, 100, 180, 720, 880, and 1700 nM, respectively[1]. Dasatinib shows antiproliferative activities aversus K562 chronic myelogenous leukemia (CML), PC3 human prostate tumor, MDA-MB-231 human breast tumor, and WiDr human colon tumor cell lines with IC50s of <1.0 nM, 9.4 nM, 12 nM, and 52 nM, respectively[1].
In Vivo Dasatinib (5 mg/kg and 50 mg/kg, qd×10d, 5 on-2 off) possesses potent antitumor activity and a high safety margin in a K562 xenograft model of chronic myelogenous leukemia (CML), demonstrating complete tumor regressions and low toxicity at multiple dose levels[1]. Dasatinib (10 mg/kg) has a pharmacokinetic profile appropriate for continued advancement into in vivo efficacy studies. Dasatinib (10 mg/kg) demonstrates favorable half-lives (t1/2s) of 3.3 and 3.1 h for i.v. and oral, respectively. The oral bioavailability (Fpo) in this study is 27%[1]. Animal Model: Nude mice bearing K562 xenografts Dosage: 5 mg/kg and 50 mg/kg Administration: Oral administration on a 5 day on and 2 day off schedule. Result: Showed partial tumor regressions after one treatment cycle and complete disappearance of the tumor mass by the end of drug treatment. No toxicity (animal deaths, lack of weight gain) was observed. Animal Model: Sprague-Dawley Rats Dosage: 10 mg/kg (Pharmacokinetic Analysis) Administration: Oral and i.v. Result: Cmax of 13.2 and 0.5 μM for i.v. and oral, respectively.
References

[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.

 Chemical & Physical Properties

Density 1.408 g/cm3
Melting Point 97-99 °C(lit.)
Molecular Formula C22H28ClN7O3S
Molecular Weight 506.021
Exact Mass 505.166290
PSA 143.98000
LogP 3.39810
Water Solubility MAY DECOMPOSE

 Safety Information

Hazard Codes C,Xi
Risk Phrases R34:Causes burns. R36/37/38:Irritating to eyes, respiratory system and skin .
Safety Phrases S26-S27-S28-S36/37/39-S45
RIDADR UN 3263 8/PG 2
WGK Germany 3
RTECS QD8530000
Packaging Group II
Hazard Class 4.3

 Synthetic Route

N-(2-Hydroxyethyl)piperazine structure

N-(2-Hydroxyeth...

CAS#:103-76-4

N-(2-Chloro-6-methylphenyl)-2-[(6-chloro-2-methyl-4-pyrimidinyl)amino]-5-thiazolecarboxamide structure

N-(2-Chloro-6-m...

CAS#:302964-08-5

~86%

Dasatinib monohydrate Structure

Dasatinib monoh...

CAS#:863127-77-9

Literature: BRISTOL-MYERS SQUIBB COMPANY Patent: WO2005/77945 A2, 2005 ; Location in patent: Page/Page column 52 ; WO 2005/077945 A2
Dasatinib (BMS-354825) structure

Dasatinib (BMS-...

CAS#:302962-49-8

~%

Dasatinib monohydrate Structure

Dasatinib monoh...

CAS#:863127-77-9

Literature: WO2005/77945 A2, ; Page/Page column 58-59 ; WO 2005/077945 A2

 Synonyms

Dasatinib
SPRYCEL (TN)
Dasatinibmonohydrate
N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-hydroxyethyl)-1-piperazinyl)-2-methyl-4-pyrimidinyl)amino)-1,3-thiazole-5-carboxamide monohydrate
UNII-RBZ1571X5H
N-(2-Chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide hydrate (1:1)
N-(2-chloro-6-methylphenyl)-2-(6-(4-(3-hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-ylamino) thiazole-5-carboxamide monohydrate
cc-335
Dasatinib hydrate
N-(2-Chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl}amino)-1,3-thiazole-5-carboxamide hydrate (1:1)
5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-, hydrate (1:1)
Dasatinib hydrate (JAN)
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolecarboxamide monohydrate
Dasatinib monohydrate
dasatinib.H2O
MFCD08704581
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