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(R) -MALT1-IN-3

CAT: 0931-T63051-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63051-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2504229-61-0
Target
Others, MALT
Related Pathways
Immunology/Inflammation, Others
Bioactivity
(R) -MALT1-IN-3 (compound 121) is a potent MALT1 protease inhibitor with an IC50 of 20 nM, and demonstrates IC50 values of 60 nM and 40 nM for human IL6 and IL10, respectively, in OCI-LY3 cells.
Smiles
[C@H](OC)(C=1C(NC(NC=2C=C(C(F)(F)F)C(=NC2)N3N=CC=N3)=O)=CN=C(C)C1C#N)C4CC4
Molecular Formula
C21H19F3N8O2
Molecular Weight
472.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(R)-Malt1-IN-3
CAS Number2504229-61-0
PubChem CID155202133
IUPAC Name1-[5-cyano-4-[(R)-cyclopropyl(methoxy)methyl]-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
Molecular FormulaC21H19F3N8O2
Molecular Weight472.4
XLogP2.1
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity767
SMILES
CC1=NC=C(C(=C1C#N)[C@@H](C2CC2)OC)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)C(F)(F)F
InChI
InChI=1S/C21H19F3N8O2/c1-11-14(8-25)17(18(34-2)12-3-4-12)16(10-26-11)31-20(33)30-13-7-15(21(22,23)24)19(27-9-13)32-28-5-6-29-32/h5-7,9-10,12,18H,3-4H2,1-2H3,(H2,30,31,33)/t18-/m1/s1
InChIKey
DDGNZGLBMAPNGD-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of (R)-Malt1-IN-3
CAS: 2504229-61-0
CID: 155202133
Formula: C21H19F3N8O2
MW: 472.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass472.15830636
Monoisotopic Mass472.15830636
Topological Polar Surface Area131 Ų
Heavy Atom Count34
Formal Charge0
Complexity767
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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