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Ocifisertib (fumarate)

CAT: 0804-HY-12300B-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12300B-01Size:5 mg
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Description
CFI-400945 fumarate is a potent, selective and orally bioavailable PLK4 inhibitor with a Ki and an IC50 of 0.26 nM and 2.8 nM, respectively.
CAS Number
1616420-30-4
Product Name Alternative
CFI-400945 (fumarate)
UNSPSC
12352005
Target
Polo-like Kinase (PLK)
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cc_fumarate_.html
Concentration
10mM
Purity
99.27
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
OC(/C=C/C(O)=O)=O.O=C1[C@@]2(C3=CC(OC)=CC=C3N1)[C@H](C4=CC=C(C(/C=C/C5=CC=C(C=C5)CN6C[C@H](O[C@H](C6)C)C)=NN7)C7=C4)C2
Molecular Formula
C37H38N4O7
Molecular Weight
650.72
References & Citations
[1]Sampson PB, et al. The discovery of Polo-like kinase 4 inhibitors: identification of (1R,2S) .2- (3- ((E) .4- (((cis) .2,6-dimethylmorpholino) methyl) styryl) . 1H.indazol-6-yl) -5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one (CFI-400945) as a potent, orally active antitumor agent. J Med Chem. 2015 Jan 8;58 (1) :147-69.|[2]Mason JM, et al. Functional characterization of CFI-400945, a Polo-like kinase 4 inhibitor, as a potential anticancer agent. Cancer Cell. 2014 Aug 11;26 (2) :163-76.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
PLK4
Citation 01
Int J Mol Med. 2021 Jan;47 (1) :151-160.|Ir J Med Sci. 2023 Apr;192 (2) :561-567.|J Cancer Res Clin Oncol. 2020 Nov;146 (11) :2871-2883.|Nat Nanotechnol. 2021 Jul;16 (7) :830-839.

Chemical Information

Ocifisertib Fumarate

Ocifisertib Fumarate is an orally available fumarate salt form of CFI-400945, a polo-like kinase 4 (PLK4) inhibitor with potential antineoplastic activity. Upon oral administration, polo-like kinase 4 inhibitor CFI-400945 selectively inhibits PLK4, which results in the disruption of mitosis and the induction of apoptosis. PLK4 inhibition also prevents cell division and inhibits proliferation of PLK4-overexpressing tumor cells. PLK4, a member of the polo family of serine/threonine kinases overexpressed in a variety of cancer cell types, plays a crucial role in the regulation of centriole duplication during the cell cycle.

CAS Number1616420-30-4
PubChem CID91754527
IUPAC Name(E)-but-2-enedioic acid;(2'S,3R)-2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
Molecular FormulaC37H38N4O7
Molecular Weight650.7
Topological Polar Surface Area154
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count48
Formal Charge0
Complexity1060
SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C33H34N4O3.C4H4O4/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38;5-3(6)1-2-4(7)8/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36);1-2H,(H,5,6)(H,7,8)/b12-8+;2-1+/t20-,21+,28-,33-;/m0./s1
InChIKey
AQCDFVLWUWJREO-WQVJSASDSA-N
Chemical Structure
2D Structure
2D structure of Ocifisertib Fumarate
CAS: 1616420-30-4
CID: 91754527
Formula: C37H38N4O7
MW: 650.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass650.27404956
Monoisotopic Mass650.27404956
Topological Polar Surface Area154 Ų
Heavy Atom Count48
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T203066-01Ocifisertib hydrochloride
BUP02719-01Ocifisertib (CFI-400945 free base)
MA-0233Fumarate
TBI4578-5MGFumarate hydratase-IN-1, Fumarate hydratase inhibitor
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B097-5x10MGBedaquiline Fumarate
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