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NIC-12

CAT: 0931-T87004-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T87004-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2409826-23-7
Target
NOD-like Receptor (NLR)
Related Pathways
Immunology/Inflammation
Bioactivity
NIC-12, a potent NLRP3 inhibitor, selectively reduces circulating IL-1ß levels in the LPS-endotoxemia mice model and inhibits NLRP3 inflammasome activation in mouse macrophages [1].
Smiles
C(C)(C)C=1N2C3=C(C=C2C(=O)N(CC(N[C@H]4CN(CC5CC5)CCC4)=O)N1)SC(Cl)=C3
Molecular Formula
C22H28ClN5O2S
Molecular Weight
462.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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