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KCC009

CAT: 0013-GTR19197374-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197374-02Size:5 mg
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Description
KCC009 is a small molecule research compound that acts as a potent and selective inhibitor of Transglutaminase 2 (TG2) . It is utilized in vitro and in vivo to investigate TG2's role in fibrotic diseases, cancer progression, and celiac disease pathology.
CAS Number
744198-19-4
Field of Research
Protein Biochemistry
Purity
98.68% (May vary between batches)
Smiles
[C@H] (CC1=CC=C (O) C=C1) (C (NCC2ON=C (Br) C2) =O) NC (OCC3=CC=CC=C3) =O
Molecular Formula
C21H22BrN3O5
Molecular Weight
476.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

benzyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CAS Number744198-19-4
PubChem CID644312
IUPAC Namebenzyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Molecular FormulaC21H22BrN3O5
Molecular Weight476.3
XLogP3.2
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity603
SMILES
C1C(ON=C1Br)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H22BrN3O5/c22-19-11-17(30-25-19)12-23-20(27)18(10-14-6-8-16(26)9-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-9,17-18,26H,10-13H2,(H,23,27)(H,24,28)/t17?,18-/m0/s1
InChIKey
MRULUIQNANUWTK-ZVAWYAOSSA-N
Chemical Structure
2D Structure
2D structure of benzyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CAS: 744198-19-4
CID: 644312
Formula: C21H22BrN3O5
MW: 476.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.3
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass475.07428
Monoisotopic Mass475.07428
Topological Polar Surface Area109 Ų
Heavy Atom Count30
Formal Charge0
Complexity603
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA7773-10KCC009

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