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Merck
CN

SML4040

Danusertib

≥98% (HPLC)

Synonym(s):

PHA739358, 4-(4-Methyl-1-piperazinyl)-N-[1,4,5,6-tetrahydro-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3-yl]benzamide, 4-(4-Methyl-1-piperazinyl)-N-[1,4,5,6-tetrahydro-5-[(2R)-methoxyphenylacetyl]pyrrolo[3,4-c]pyrazol-3-yl]-benzamide, N-[5-((2R)-2-Methoxy-2-phenylethanoyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide, N-[5-(2R)-2-Methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo [3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)-benzamide, PHA 739358, PHA-739358

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About This Item

Empirical Formula (Hill Notation):
C26H30N6O3
CAS Number:
827318-97-8
Molecular Weight:
474.55
MDL number:
MFCD35089549
NACRES:
NA.21
Assay:
≥98% (HPLC)
Form:
powder
Quality level:
100

Key Documents

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InChI

1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1

InChI key

XKFTZKGMDDZMJI-HSZRJFAPSA-N

SMILES string

O=C(C1=CC=C(N2CCN(CC2)C)C=C1)NC3=NNC4=C3CN(C([C@@H](C5=CC=CC=C5)OC)=O)C4

assay

≥98% (HPLC)

form

powder

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

-10 to -25°C

Quality Level

100

Related Categories

Biochem/physiol Actions

Potent ATP site-targeting kinase inhibitor against aurora A/B/C, FGFR1, Abl, Ret, and TrkA with anti-cancer efficacy in cultures and in vivo.
Danusertib (PHA-739358) is a potent ATP site-targeting aurora kinase inhibitor (IC50 = 13 nM/A, 79 nM/B, 61 nM/C; [ATP] = 2 Km, [substrate] = 5 Km) with additional potency against FGFR1, Abl, Ret, and TrkA (IC50 = 47, 25, 31, 31 nM, respectively; [ATP] = 2 Km, [substrate] = 5 Km). Danusertib exhibits antiproliferation activity in cancer cultures (IC50 20-300 nM among 15 cancer cell lines) and antitumor efficacy in mice with human cancer xenografts in vivo via i.v. (30 mg/kg q.d. or b.i.d.) or i.p. (15 mg/kg b.i.d.).

Storage Class

11 - Combustible Solids

flash_point_f

Not applicable

flash_point_c

Not applicable

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
0000383995
0000383996
0000368145
0000368145
0000383995

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Daniel Benten et al.
Neoplasia (New York, N.Y.), 11(9), 934-944 (2009-09-03)
Patients with advanced stages of hepatocellular carcinoma (HCC) face a poor prognosis. Although encouraging clinical results have been obtained with multikinase inhibitor sorafenib, the development of improved therapeutic strategies for HCC remains an urgent goal. Aurora kinases are key regulators
Michele Modugno et al.
Cancer research, 67(17), 7987-7990 (2007-09-07)
Mutations in the kinase domain of Bcr-Abl are the most common cause of resistance to therapy with imatinib in patients with chronic myelogenous leukemia (CML). Second-generation Bcr-Abl inhibitors are able to overcome most imatinib-resistant mutants, with the exception of the
Patrizia Carpinelli et al.
Molecular cancer therapeutics, 6(12 Pt 1), 3158-3168 (2007-12-20)
PHA-739358 is a small-molecule 3-aminopyrazole derivative with strong activity against Aurora kinases and cross-reactivities with some receptor tyrosine kinases relevant for cancer. PHA-739358 inhibits all Aurora kinase family members and shows a dominant Aurora B kinase inhibition-related cellular phenotype and

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