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Calpain-2-IN-1

CAT: 0931-T63708Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T63708Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
144231-85-6
Target
Cysteine Protease
Related Pathways
Proteases/Proteasome
Bioactivity
Calpain-2-IN-1 (Formula 1A) is a selective calpain-2 inhibitor with Ki values of 181 nM for calpain-1 and 7.8 nM for calpain-2, applicable for neurodegenerative diseases and other synaptic dysfunction disorders.
Smiles
C(NC(C([C@@H](NC([C@@H](NC(OCC1=CC=CC=C1)=O)CC(C)C)=O)CC)=O)=O)C2=CC(OC)=CC(OC)=C2
Molecular Formula
C28H37N3O7
Molecular Weight
527.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Calpain-2-IN-1
CAS Number144231-85-6
PubChem CID135741349
IUPAC Namebenzyl N-[(2S)-1-[[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Molecular FormulaC28H37N3O7
Molecular Weight527.6
XLogP4.1
Topological Polar Surface Area132
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Heavy Atom Count38
Formal Charge0
Complexity758
SMILES
CC[C@@H](C(=O)C(=O)NCC1=CC(=CC(=C1)OC)OC)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H37N3O7/c1-6-23(25(32)27(34)29-16-20-13-21(36-4)15-22(14-20)37-5)30-26(33)24(12-18(2)3)31-28(35)38-17-19-10-8-7-9-11-19/h7-11,13-15,18,23-24H,6,12,16-17H2,1-5H3,(H,29,34)(H,30,33)(H,31,35)/t23-,24-/m0/s1
InChIKey
ZPKXXXUPXHNDFV-ZEQRLZLVSA-N
Chemical Structure
2D Structure
2D structure of Calpain-2-IN-1
CAS: 144231-85-6
CID: 135741349
Formula: C28H37N3O7
MW: 527.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.6
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass527.26315053
Monoisotopic Mass527.26315053
Topological Polar Surface Area132 Ų
Heavy Atom Count38
Formal Charge0
Complexity758
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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