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ADAMTS-5 Inhibitor

CAT: 1568-C01323-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C01323-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
929634-33-3
SKU
C01323-5mg
Target
Others
Applications
Others
Smiles
C[N]1N=C (C (=C1SCC2=CC=C (Cl) C=C2) \C=C3/SC (=S) NC3=O) C (F) (F) F
Additionnal Information
ADAMTS-5 Inhibitor is a potent ADAMTS-5 (aggrecanase-2) inhibitor, with an IC50 of 1.1 μM.
Storage Conditions
3 years -20°C powder

Chemical Information

ADAMTS-5 inhibitor

(5Z)-5-[(5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a member of the class of pyrazoles that is 1-methyl-1H-pyrazole substituted by trifluoromethyl, (4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl, and (4-chlorobenzyl)sulfanediyl groups at positions 3, 4 and 5, respectively. It is an ADAMTS-5 inhibitor (IC50 = 1.1 M) which prevents the degradation of aggrecan, a major component of cartilage that is lost in osteoporosis. It has a role as a bone density conservation agent. It is an organic sulfide, a member of pyrazoles, an organofluorine compound, a thiazolidinone and a member of monochlorobenzenes.

CAS Number929634-33-3
PubChem CID16664963
IUPAC Name(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Molecular FormulaC16H11ClF3N3OS3
Molecular Weight449.9
XLogP5
Topological Polar Surface Area130
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity626
SMILES
CN1C(=C(C(=N1)C(F)(F)F)/C=C\2/C(=O)NC(=S)S2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClF3N3OS3/c1-23-14(26-7-8-2-4-9(17)5-3-8)10(12(22-23)16(18,19)20)6-11-13(24)21-15(25)27-11/h2-6H,7H2,1H3,(H,21,24,25)/b11-6-
InChIKey
CVYPRDPBCXSVBN-WDZFZDKYSA-N
Chemical Structure
2D Structure
2D structure of ADAMTS-5 inhibitor
CAS: 929634-33-3
CID: 16664963
Formula: C16H11ClF3N3OS3
MW: 449.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.9
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass448.9704877
Monoisotopic Mass448.9704877
Topological Polar Surface Area130 Ų
Heavy Atom Count27
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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