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BJJF078

CAT: 0013-GTR19243747-04Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243747-04Size:5 mg
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Description
BJJF078 is an aminopiperidine derivative. BJJF078 is a potent inhibitor of recombinant human and mouse Transglutaminase enzyme (TG2) activity, IC50 values of 41 and 54 nM, respectively. BJJF078 also inhibits the close related enzyme TG1, with an IC50 of 0.16 μM. BJJF078 can be used for Multiple sclerosis (MS) research.
CAS Number
2531244-56-9
Purity
>98% (HPLC)
Smiles
S (=O) (=O) (C=1C2=C (C (NC (=O) C3=CC (OC) =C (OC) C=C3) =CC=C2) C=CC1) N4CCC (NC (C=C) =O) CC4
Molecular Formula
C27H29N3O6S
Molecular Weight
523.6
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

3,4-dimethoxy-N-[5-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylnaphthalen-1-yl]benzamide
CAS Number2531244-56-9
PubChem CID168006871
IUPAC Name3,4-dimethoxy-N-[5-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylnaphthalen-1-yl]benzamide
Molecular FormulaC27H29N3O6S
Molecular Weight523.6
XLogP3.6
Topological Polar Surface Area122
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity914
SMILES
COC1=C(C=C(C=C1)C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)N4CCC(CC4)NC(=O)C=C)OC
InChI
InChI=1S/C27H29N3O6S/c1-4-26(31)28-19-13-15-30(16-14-19)37(33,34)25-10-6-7-20-21(25)8-5-9-22(20)29-27(32)18-11-12-23(35-2)24(17-18)36-3/h4-12,17,19H,1,13-16H2,2-3H3,(H,28,31)(H,29,32)
InChIKey
IJRQXDUGUAWTNT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-dimethoxy-N-[5-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylnaphthalen-1-yl]benzamide
CAS: 2531244-56-9
CID: 168006871
Formula: C27H29N3O6S
MW: 523.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass523.17770683
Monoisotopic Mass523.17770683
Topological Polar Surface Area122 Ų
Heavy Atom Count37
Formal Charge0
Complexity914
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T67865-01BJJF078

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