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GSK147

CAT: 0013-GTR19263229-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263229-02Size:50 mg
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Description
GSK147 is an inhibitor of PAD4 with a Kd value of 0.469 μM. It effectively suppresses ionomycin-induced protein citrullination in human neutrophils.
CAS Number
1550371-16-8
Field of Research
Epigenetics & Chromatin
Smiles
C (N1C (=CC=2C1=NC=CC2) C=3N (C) C=4C (N3) =CC (C (=O) N5C[C@H] (N) [C@H] (O) CC5) =CC4OC) C6CC6
Molecular Formula
C26H30N6O3
Molecular Weight
474.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(3s,4r)-3-Amino-4-Hydroxypiperidin-1-Yl]{2-[1-(Cyclopropylmethyl)-1h-Pyrrolo[2,3-B]pyridin-2-Yl]-7-Methoxy-1-Methyl-1h-Benzimidazol-5-Yl}methanone
CAS Number1550371-16-8
PubChem CID73053087
IUPAC Name[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
Molecular FormulaC26H30N6O3
Molecular Weight474.6
XLogP1.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity782
SMILES
CN1C2=C(C=C(C=C2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)N=C1C4=CC5=C(N4CC6CC6)N=CC=C5
InChI
InChI=1S/C26H30N6O3/c1-30-23-19(10-17(12-22(23)35-2)26(34)31-9-7-21(33)18(27)14-31)29-25(30)20-11-16-4-3-8-28-24(16)32(20)13-15-5-6-15/h3-4,8,10-12,15,18,21,33H,5-7,9,13-14,27H2,1-2H3/t18-,21+/m0/s1
InChIKey
SHBUAYSOPVZNDD-GHTZIAJQSA-N
Chemical Structure
2D Structure
2D structure of [(3s,4r)-3-Amino-4-Hydroxypiperidin-1-Yl]{2-[1-(Cyclopropylmethyl)-1h-Pyrrolo[2,3-B]pyridin-2-Yl]-7-Methoxy-1-Methyl-1h-Benzimidazol-5-Yl}methanone
CAS: 1550371-16-8
CID: 73053087
Formula: C26H30N6O3
MW: 474.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.6
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass474.23793884
Monoisotopic Mass474.23793884
Topological Polar Surface Area111 Ų
Heavy Atom Count35
Formal Charge0
Complexity782
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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CatalogName
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