MK-0752

CAT: 0127-BUP03349-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03349-02Size:5 mg

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

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CAS Number

471905-41-6

Purity

=98%

Smiles

OC(=O)CC[C@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1

Chemical Information

Mk-0752

Mk 0752 is under investigation in clinical trial NCT00572182 (MK0752 in Treating Young Patients With Recurrent or Refractory CNS Cancer).

CAS Number	471905-41-6
PubChem CID	9803433
IUPAC Name	3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
Molecular Formula	C21H21ClF2O4S
Molecular Weight	442.9
XLogP	4.7
Topological Polar Surface Area	79.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	665

SMILES

C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)

InChIKey

XCGJIFAKUZNNOR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 471905-41-6

CID: 9803433

Formula: C21H21ClF2O4S

MW: 442.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	442.9
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	442.0817143
Monoisotopic Mass	442.0817143
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	665
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
A4006-100	MK-0752
FM101546-01	MK 0752