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Cobimetinib hemifumarate

CAT: 0013-GTR19184532-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184532-01Size:5 mg
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Description
Cobimetinib hemifumarate is a selective MEK1 inhibitor exhibiting potent activity with an IC50 of 4.2 nM. It is widely used in oncology research, particularly for studying MAPK/ERK pathway signaling in various cancer cell lines and in vivo models of melanoma and other solid tumors.
CAS Number
1369665-02-0
Field of Research
Cell Biology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
OC (=O) \C=C\C (O) =O.OC1 (CN (C1) C (=O) c1ccc (F) c (F) c1Nc1ccc (I) cc1F) [C@@H]1CCCCN1.OC1 (CN (C1) C (=O) c1ccc (F) c (F) c1Nc1ccc (I) cc1F) [C@@H]1CCCCN1
Molecular Formula
C46H46F6I2N6O8
Molecular Weight
1178.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cobimetinib Fumarate

Cobimetinib fumarate is a fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is an organoammonium salt and a fumarate salt. It contains a cobimetinib(1+).

CAS Number1369665-02-0
PubChem CID71491931
IUPAC Name(E)-but-2-enedioic acid;bis([3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone)
Molecular FormulaC46H46F6I2N6O8
Molecular Weight1178.7
Topological Polar Surface Area204
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Heavy Atom Count68
Formal Charge0
Complexity743
SMILES
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1
InChIKey
RESIMIUSNACMNW-BXRWSSRYSA-N
Chemical Structure
2D Structure
2D structure of Cobimetinib Fumarate
CAS: 1369665-02-0
CID: 71491931
Formula: C46H46F6I2N6O8
MW: 1178.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1178.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Exact Mass1178.13708
Monoisotopic Mass1178.13708
Topological Polar Surface Area204 Ų
Heavy Atom Count68
Formal Charge0
Complexity743
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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