ChemicalBook--->CAS DataBase List--->917111-44-5

917111-44-5

917111-44-5 Structure

917111-44-5 Structure
IdentificationBack Directory
[Name]

CYT997
[CAS]

917111-44-5
[Synonyms]

CYT997
CS-347
Lexibulin
Lexibulin(CYT-997)
CYT997 (Lexibulin)
CYT997 ISO 9001:2015 REACH
CYT997; CYT-997; CYT 997;LEXIBULIN.
1-ethyl-3-(2-methoxy-4-(5-methyl-4-((S)-1-(pyridin-3-yl)butylamino)pyrimidin-2-yl)phenyl)urea
1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-pyridin-3-ylbutyl]amino]pyrimidin-2-yl]phenyl]urea
N-Ethyl-N'-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]ur
(S)-1-ethyl-3-(2-methoxy-4-(5-methyl-4-((1-(pyridin-3-yl)butyl)amino)pyrimidin-2-yl)phenyl)urea
N-Ethyl-N'-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea
Urea, N-ethyl-N'-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]-
N-ETHYL-N'-[2-METHOXY-4-[5-METHYL-4-[[(1S)-1-(3-PYRIDINYL)BUTYL]AMINO]-2-PYRIMIDINYL]PHENYL]UREA;CYT997
CYT 997 N-Ethyl-N'-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea
N-Ethyl-N'-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea CYT997 (Lexibulin)
[EINECS(EC#)]

604-604-1
[Molecular Formula]

C24H30N6O2
[MDL Number]

MFCD18206787
[MOL File]

917111-44-5.mol
[Molecular Weight]

434.53
Chemical PropertiesBack Directory
[Boiling point ]

546.9±50.0 °C(Predicted)
[density ]

1.195
[storage temp. ]

Store at -20°C
[solubility ]

DMSO:69.0(Max Conc. mg/mL);158.79(Max Conc. mM)
Ethanol:51.0(Max Conc. mg/mL);117.37(Max Conc. mM)
[form ]

Powder
[pka]

14.01±0.70(Predicted)
[color ]

White to off-white
Hazard InformationBack Directory
[Definition]

ChEBI: 1-ethyl-3-[2-methoxy-4-[5-methyl-4-[[(1S)-1-(3-pyridinyl)butyl]amino]-2-pyrimidinyl]phenyl]urea is a member of ureas.
[Biological Activity]

Lexibulin (CYT997, SRI-32007) is a potent inhibitor of microtubule polymerization in cancer cell lines with IC50 of 10-100 nM. Phase 2.
[Synthesis]

4-Pyrimidinamine, 2-chloro-5-methyl-N-[(1S)-1-(3-pyridinyl)butyl]-

854074-39-8

4-(3-ETHYLUREIDO)-3-METHOXYPHENYLBORONIC ACID, PINACOL ESTER

917111-46-7

CYT997

917111-44-5

Under nitrogen protection, 2-chloro-5-methyl-N-[(1S)-1-pyridin-3-ylbutyl]pyrimidin-4-amine (277 mg, 1.0 mmol), 4-{[(ethylamino)carbonyl]amino}-3-methoxybenzeneboronic acid pinacol ester (416 mg, 1.3 mmol), and tetrakis(triphenylphosphine)palladium(0) (116 mg, 0.1 mmol) were were dissolved in a mixture of toluene-n-propanol (12 mL, 3:1, v/v) and 2M aqueous sodium carbonate (750 μL, 1.5 mmol) was added. The reaction mixture was heated at 100 °C for 17 h with vigorous stirring. After the reaction was completed, it was cooled to room temperature, diluted by adding ethyl acetate (25 mL), and the mixture was washed sequentially with water (6 × 15 mL), brine (20 mL), and dried over anhydrous sodium sulfate. The solvent was removed by concentration under reduced pressure to obtain the crude product. The crude product was purified by column chromatography using dichloromethane-methanol-ammonia (93:7:1, v/v/v) as eluent to give the target product (110 mg, 57% yield).1H NMR (CDCl3) δ 0.99 (t, 3H, J = 7.4 Hz, CH3), 1.18 (t, 3H, J = 7.2 Hz, CH3), 1.33- 1.60 (m, 2H, CH2), 1.82-2.02 (m, 2H, CH2), 2.11 (s, 3H, Ar-Me), 3.25-3.39 (m, 2H, CH2), 3.87 (s, 3H, OMe), 4.80-4.96 (m, 2H, 2 × NH), 5.26-5.36 (m, 1H, CH), 6.98 (br s, 1H, CH), 4.80-4.96 (m, 1H, CH), 5.26-5.36 (m, 1H, CH), 6.98 (br s, 1H, J = 7.2 Hz, CH 6.98 (br s, 1H, Ar-NHCONH), 7.22-7.28 (m, 1H, ArH), 7.67-7.72 (m, 2H, ArH), 7.83-7.88 (m, 1H, ArH), 8.05 (d, 1H, J = 0.8 Hz, ArH), 8.10 (d, 1H, J = 8.2 Hz, ArH), 8.47 (dd, 1H, J = 8.2 Hz, ArH), 8.47 (dd, 1H, J = 8.2 Hz, ArH), 8.47 (dd, 1H, J = 8.2 Hz, ArH) 8.47 (dd, 1H, J = 6.6, 1.8 Hz, ArH), 8.69 (d, 1H, J = 2.0 Hz, ArH).

[in vitro]

Treatment of A549 cells with CYT997 (1 μM) for 24 hours induced rapid reorganization of microtubules, including disruption of the existing microtubule network and accumulation of some cytoplasmic tubulin in plaques, resulting in significant changes in cell morphology, including Adherent cells are lost and cells are reduced. CYT997 is toxic to 16 cancer cells with IC50 ranging from 9 nM in HepG2 cells to 101 nM in KHOS/NP cells. CYT997 effectively acts on HCT15 cells, has a multi-drug resistance mechanism Pgp (MDR consistent with CYT997 destroys cellular tubulin, CYT997 effectively inhibits proliferation, induces cell cycle arrest, and induces apoptosis in human myeloid cell lines (HMCLs) and primary MM cells die.

[in vivo]

The half-life of CYT997 in oral-treated rats (2.5 hours) was slightly longer than that of intravenous injection (1.5 hours), and the absolute oral bioavailability was 50% to 70%. Oral administration of CYT997 to mice bearing PC3 xenografts inhibited tumor growth more effectively than Paclitaxel in a dose-dependent manner. CYT997 was also effective in an orthotopic model of mouse breast cancer 4T1 cells, some of which were resistant to Paclitaxel treatment. Intraperitoneal injection of CYT997 at a dose of 7.5 mg/kg to liver metastases significantly reduced blood flow at the 6th hour, similar to the positive control effect of CA4P at a dose of 100 mg/kg. Consistent with in vitro anti-myeloma activity, CYT997 significantly extended lifespan in a mouse model of aggressive systemic myeloid leukemia at a dose of 15 mg/kg daily.
[target]

TargetValue
Microtubules (cancer cell lines) 10 nM-100 nM
[References]

[1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 16, p. 4639 - 4642
[2] Patent: WO2005/54199, 2005, A1. Location in patent: Page/Page column 47-48; 65; 66;
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