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NC9 TG2 inhibitor

CAT: 0931-T28137-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T28137-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1352090-52-8
Target
Glutaminase, Others, Microtubule Associated
Related Pathways
Others, Cytoskeletal Signaling, Proteases/Proteasome
Bioactivity
NC9 is an irreversible inhibitor of transglutaminase 2 (TG2) and also inhibits Factor XIIIA (FXIIIA) .
Smiles
S(NCCOCCOCCNC([C@@H](NC(OCC1=CC=CC=C1)=O)CCCCNC(C=C)=O)=O)(=O)(=O)C=2C3=C(C(N(C)C)=CC=C3)C=CC2
Molecular Formula
C35H47N5O8S
Molecular Weight
697.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-alpha-Carbobenzyloxy-N-epsilon-acryloyl-L-lysine(2-(2-dansylaminoethoxy)ethoxy)ethanamide
CAS Number1352090-52-8
PubChem CID137659798
IUPAC Namebenzyl N-[(2S)-1-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
Molecular FormulaC35H47N5O8S
Molecular Weight697.8
XLogP3.5
Topological Polar Surface Area173
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Heavy Atom Count49
Formal Charge0
Complexity1110
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCOCCOCCNC(=O)[C@H](CCCCNC(=O)C=C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H47N5O8S/c1-4-33(41)36-19-9-8-16-30(39-35(43)48-26-27-12-6-5-7-13-27)34(42)37-20-22-46-24-25-47-23-21-38-49(44,45)32-18-11-14-28-29(32)15-10-17-31(28)40(2)3/h4-7,10-15,17-18,30,38H,1,8-9,16,19-26H2,2-3H3,(H,36,41)(H,37,42)(H,39,43)/t30-/m0/s1
InChIKey
PEXQGECJXSNLDT-PMERELPUSA-N
Chemical Structure
2D Structure
2D structure of N-alpha-Carbobenzyloxy-N-epsilon-acryloyl-L-lysine(2-(2-dansylaminoethoxy)ethoxy)ethanamide
CAS: 1352090-52-8
CID: 137659798
Formula: C35H47N5O8S
MW: 697.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight697.8
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Exact Mass697.31453465
Monoisotopic Mass697.31453465
Topological Polar Surface Area173 Ų
Heavy Atom Count49
Formal Charge0
Complexity1110
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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