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JD-13

CAT: 0013-GTR19272725-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19272725-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
JD-13 is a novel and potent Hsp90α inhibitor that binds to the ATP-binding pocket of Hsp90α (Kd = 1.60 μM), downregulates the Akt/β-catenin pathway, inhibits both wild-type and acyclovir-resistant HSV-1 infections, and alleviates skin lesions in guinea pigs caused by HSV-1 infection.
CAS Number
2969172-58-3
Purity
99.69% (May vary between batches)
Smiles
O=C (N) C1=CC=C (C=C1NC23CCC (O) (CC2) CC3) N4N=C (C=5C (=O) CC (C) (C) CC54) C
Molecular Formula
C25H32N4O3
Molecular Weight
436.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(4-Hydroxy-1-bicyclo[2.2.2]octanyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CAS Number2969172-58-3
PubChem CID169091858
IUPAC Name2-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
Molecular FormulaC25H32N4O3
Molecular Weight436.5
XLogP3.4
Topological Polar Surface Area110
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity759
SMILES
CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NC45CCC(CC4)(CC5)O
InChI
InChI=1S/C25H32N4O3/c1-15-21-19(13-23(2,3)14-20(21)30)29(28-15)16-4-5-17(22(26)31)18(12-16)27-24-6-9-25(32,10-7-24)11-8-24/h4-5,12,27,32H,6-11,13-14H2,1-3H3,(H2,26,31)
InChIKey
YWPFUPOYHXXEKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(4-Hydroxy-1-bicyclo[2.2.2]octanyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CAS: 2969172-58-3
CID: 169091858
Formula: C25H32N4O3
MW: 436.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass436.24744090
Monoisotopic Mass436.24744090
Topological Polar Surface Area110 Ų
Heavy Atom Count32
Formal Charge0
Complexity759
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

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