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SHP2/HDAC-IN-1

CAT: 0013-GTR19212979-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212979-01Size:25 mg
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Description
SHP2/HDAC-IN-1 is a potent dual allosteric inhibitor of SHP2 (IC50=20.4 nM) and HDAC1 (IC50=25.3 nM) . It demonstrates potential for cancer immunotherapy research by activating T-cells, enhancing antigen presentation, and promoting cytokine secretion in preclinical studies.
CAS Number
2831230-38-5
Field of Research
Epigenetics & Chromatin, Metabolism Research, Molecular Biology
Smiles
ClC1=C (C=CC=C1Cl) C=2C (N) =NC (=CN2) N3CCC (NCC4=CC=C (C (NCC5=CC=C (/C=C/C (NO) =O) C=C5) =O) C=C4) (C) CC3
Molecular Formula
C34H35Cl2N7O3
Molecular Weight
660.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Shp2/hdac-IN-1
CAS Number2831230-38-5
PubChem CID165412812
IUPAC Name4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]benzamide
Molecular FormulaC34H35Cl2N7O3
Molecular Weight660.6
XLogP4.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1010
SMILES
CC1(CCN(CC1)C2=CN=C(C(=N2)N)C3=C(C(=CC=C3)Cl)Cl)NCC4=CC=C(C=C4)C(=O)NCC5=CC=C(C=C5)/C=C/C(=O)NO
InChI
InChI=1S/C34H35Cl2N7O3/c1-34(15-17-43(18-16-34)28-21-38-31(32(37)41-28)26-3-2-4-27(35)30(26)36)40-20-24-9-12-25(13-10-24)33(45)39-19-23-7-5-22(6-8-23)11-14-29(44)42-46/h2-14,21,40,46H,15-20H2,1H3,(H2,37,41)(H,39,45)(H,42,44)/b14-11+
InChIKey
CJJLAWVMRURPRM-SDNWHVSQSA-N
Chemical Structure
2D Structure
2D structure of Shp2/hdac-IN-1
CAS: 2831230-38-5
CID: 165412812
Formula: C34H35Cl2N7O3
MW: 660.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.6
XLogP34.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass659.2178434
Monoisotopic Mass659.2178434
Topological Polar Surface Area146 Ų
Heavy Atom Count46
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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