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Tozasertib

Tozasertib structure

CAS No:
639089-54-6
Formula:
C23H28N8OS
Chemical Name:
Tozasertib
Synonyms:
Cyclopropanecarboxamide,N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]-;N-[4-[[4-(4-Methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide;Cyclopropanecarboxylic acid N-[4-[[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-yl]sulfanyl]phenyl]amide;VX 680;MK 0457;Tozasertib;1010423-95-6;1429051-85-3;1610450-99-1;1612241-47-0
Categories:
Biochemical Engineering > Inhibitors

Description

Tozasertib is the inhibitor of Aurora A/B/C kinases with Kis of 0.6, 18, 4.6 nM, respectively.

N-[4-[[4-(4-methyl-1-piperazinyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]cyclopropanecarboxamide is a N-arylpiperazine.

Tozasertib Basic Attributes

Molecular Weight：

464.59

Exact Mass：

464.59

UNII：

234335M86K

NSC Number：

745967

DSSTox ID：

DTXSID10213609

Characteristics

PSA：

127

XLogP3：

3.4

Density：

1.4±0.1 g/cm3

Refractive Index：

1.708

Drug Information

Metabolism/Metabolites：

Tozasertib has known human metabolites that include Unii-1S9W4WJ8WL and Unii-wuu5ros9AF.

MeSH Entry Terms：

cyclopropane carboxylic acid(4-(4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl)phenyl)amide

Tozasertib Use and Manufacturing

Methods of Manufacturing

Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at 110° for 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product I (1.82 g, 66percent), Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at 110° for 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product I (MK-0457) (1.82 g, 66percent), Compound D (2.373 g, 5.92 mmol) was treated with N-methylpiperazine (10 ml) and the mixture stirred at [110 FOR] 2 hours. The excess N-methylpiperazine was removed in vacuo then the residue was dissolved in ethyl acetate, washed with aqueous sodium bicarbonate solution, dried over magnesium sulphate, and concentrated. The residue was crystallised from methanol to give colourless crystals of desired product V-1 (1.82 g, [66percent), APOS;H-NMR] [DMSO-D6, (3] 0.81 [(4H, ] d), 1.79 [(1H, ] m), 2.01 [(3H, ] s), 2.18 [(3H, ] s), 2.30 (4H, m), 3.35 (masked signal), 5.42 [(1 H, ] s), 6.02 [(1 H, ] br s), 7.47 [(2H, ] d), 7.69 (2H, d), 9.22 [(1 H, ] s), 10.39 (lH, s), 11.69 (1H, s).

Uses

A multikinase inhibitor once used for cancer treatment.

Computed Properties

Molecular Weight:464.6
XLogP3:3.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:7
Exact Mass:464.21067872
Monoisotopic Mass:464.21067872
Topological Polar Surface Area:127
Heavy Atom Count:33
Complexity:650
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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