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RIP2 kinase inhibitor 1

CAT: 0013-GTR19204944-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204944-01Size:25 mg
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Description
This potent and selective small molecule inhibitor targets RIP2 kinase with high affinity (IC50 = 30 nM) . It serves as a key research tool for investigating NOD1/2 signaling pathways in vitro and has shown efficacy in preclinical models of autoinflammatory and autoimmune diseases.
CAS Number
2380028-10-2
Field of Research
Cell Biology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
C (N) (=O) C=1C (=NN2C1N[C@]3 (C[C@@] (C2) (C[C@@H]3O) [H]) [H]) C=4C=C5C (=CC4) SC=N5
Molecular Formula
C17H17N5O2S
Molecular Weight
355.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
CAS Number2380028-10-2
PubChem CID145704714
IUPAC Name(1S,9R,11S)-5-(1,3-benzothiazol-5-yl)-11-hydroxy-2,6,7-triazatricyclo[7.2.1.03,7]dodeca-3,5-diene-4-carboxamide
Molecular FormulaC17H17N5O2S
Molecular Weight355.4
XLogP1.4
Topological Polar Surface Area134
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity551
SMILES
C1[C@@H]2C[C@@H]([C@H]1NC3=C(C(=NN3C2)C4=CC5=C(C=C4)SC=N5)C(=O)N)O
InChI
InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1
InChIKey
IYLHBITVRJLWLH-QRTLGDNMSA-N
Chemical Structure
2D Structure
2D structure of (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
CAS: 2380028-10-2
CID: 145704714
Formula: C17H17N5O2S
MW: 355.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.4
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass355.11029598
Monoisotopic Mass355.11029598
Topological Polar Surface Area134 Ų
Heavy Atom Count25
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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