MRK003

CAT: 0931-T68980-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T68980-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

623165-93-5

Target

Others, Apoptosis, Gamma-secretase

Related Pathways

Neuroscience, Others, Stem Cells, Proteases/Proteasome, Apoptosis

Bioactivity

MRK003 is a γ-secretase inhibitor exhibits promising in vitro pre-clinical activity in multiple myeloma and non-Hodgkin's lymphoma. MRK003 treatment induced caspase-dependent apoptosis and inhibited proliferation of MM and NHL cell lines and patient cells. Examination of signaling events after treatment showed time-dependent decrease in levels of the notch intracellular domain, Hes1 and c-Myc. MRK003 downregulated cyclin D1, Bcl-Xl and Xiap levels in NHL cells and p21, Bcl-2 and Bcl-Xl in MM cells. In addition, MRK003 caused an upregulation of pAkt, indicating crosstalk with the PI3K/Akt pathway.

Smiles

C(C(F)(F)F)N1C[C@@]2([C@]3(CC=4C(C[C@@]2(CC3)[H])=CC=C(/C=C/CN5CCC(C(F)(F)F)CC5)C4)[H])NS1(=O)=O

Molecular Formula

C25H31F6N3O2S

Molecular Weight

551.59

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Mrk-003

MRK-003 is a potent and selective γ-secretase inhibitor developed by Merck. It is the preclinical analog of [MK-0752], a drug in clinical development.

CAS Number	623165-93-5
PubChem CID	15953832
IUPAC Name	(1'R,4R,10'S)-2-(2,2,2-trifluoroethyl)-5'-[(E)-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
Molecular Formula	C25H31F6N3O2S
Molecular Weight	551.6
XLogP	5.3
Topological Polar Surface Area	61
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Heavy Atom Count	37
Formal Charge	0
Complexity	957

SMILES

C1C[C@@H]2CC3=C(C[C@H]1[C@]24CN(S(=O)(=O)N4)CC(F)(F)F)C=CC(=C3)/C=C/CN5CCC(CC5)C(F)(F)F

InChI

InChI=1S/C25H31F6N3O2S/c26-24(27,28)16-34-15-23(32-37(34,35)36)21-5-6-22(23)14-19-12-17(3-4-18(19)13-21)2-1-9-33-10-7-20(8-11-33)25(29,30)31/h1-4,12,20-22,32H,5-11,13-16H2/b2-1+/t21-,22+,23+/m0/s1

InChIKey

NKHUILHBYOOZDF-NCOIWELASA-N

Chemical Structure

2D Structure

CAS: 623165-93-5

CID: 15953832

Formula: C25H31F6N3O2S

MW: 551.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	551.6
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	551.20411739
Monoisotopic Mass	551.20411739
Topological Polar Surface Area	61 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	957
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5811534	MRK003

MRK003

Chemical Information

Alternative Products

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