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ADAMTS-5-IN-2

CAT: 0013-GTR19212780-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212780-01Size:25 mg
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Description
ADAMTS-5-IN-2 is a potent small molecule inhibitor of ADAMTS-5 (aggrecanase-2) with an IC50 of 0.71 μM. It is a valuable research tool for studying extracellular matrix degradation in osteoarthritis, applicable in both in vitro enzymatic assays and in vivo disease model studies.
CAS Number
294648-66-1
Field of Research
Protein Biochemistry
Smiles
O=C1C2 (C=3C (N1) =CC=C (CC) C3) SC (=NN2) C4=CC=CC=C4
Molecular Formula
C17H15N3OS
Molecular Weight
309.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Adamts-5-IN-2
CAS Number294648-66-1
PubChem CID3136571
IUPAC Name5-ethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
Molecular FormulaC17H15N3OS
Molecular Weight309.4
XLogP3.9
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity488
SMILES
CCC1=CC2=C(C=C1)NC(=O)C23NN=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C17H15N3OS/c1-2-11-8-9-14-13(10-11)17(16(21)18-14)20-19-15(22-17)12-6-4-3-5-7-12/h3-10,20H,2H2,1H3,(H,18,21)
InChIKey
ICJWVAKZQXYHBB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adamts-5-IN-2
CAS: 294648-66-1
CID: 3136571
Formula: C17H15N3OS
MW: 309.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight309.4
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass309.09358328
Monoisotopic Mass309.09358328
Topological Polar Surface Area78.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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