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NIC-12

CAT: 0804-HY-158093Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-158093Size:1 Each
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Description
NIC-12 is a potent NLRP3 inhibitor. NIC-12 selectively reduces circulating IL-1ß levels in the LPS-endotoxemia mice model. NIC-12 inhibits NLRP3 inflammasome activation in mouse macrophages[1].
CAS Number
2409826-23-7
UNSPSC
12352005
Target
NOD-like Receptor (NLR)
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/nic-12.html
Solubility
10 mM in DMSO
Smiles
CC(C1=NN(C(C2=CC3=C(N21)C=C(S3)Cl)=O)CC(N[C@@H]4CCCN(C4)CC5CC5)=O)C
Molecular Formula
C22H28ClN5O2S
Molecular Weight
462.01
References & Citations
[1]Vande Walle L, et al. Novel chemotype NLRP3 inhibitors that target the CRID3-binding pocket with high potency. Life Sci Alliance. 2024 Mar 22;7 (6) :e202402644.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]acetamide
CAS Number2409826-23-7
PubChem CID146308301
IUPAC Name2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]acetamide
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.0
XLogP4.2
Topological Polar Surface Area98.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity760
SMILES
CC(C)C1=NN(C(=O)C2=CC3=C(N21)C=C(S3)Cl)CC(=O)N[C@@H]4CCCN(C4)CC5CC5
InChI
InChI=1S/C22H28ClN5O2S/c1-13(2)21-25-27(22(30)17-8-18-16(28(17)21)9-19(23)31-18)12-20(29)24-15-4-3-7-26(11-15)10-14-5-6-14/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,29)/t15-/m1/s1
InChIKey
DPKFNVWTDOYMQY-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-chloro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]acetamide
CAS: 2409826-23-7
CID: 146308301
Formula: C22H28ClN5O2S
MW: 462.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.0
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass461.1652240
Monoisotopic Mass461.1652240
Topological Polar Surface Area98.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity760
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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