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Rel-A-395 hydrochloride

CAT: 0013-GTR19264280-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264280-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Rel-A-395 hydrochloride is the relative configuration of A-395 hydrochloride. A-395 is an antagonist of protein-protein interactions within the polycomb repressive complex 2 (PRC2) . It inhibits the trimeric PRC2 complex (EZH2-EED-SUZ12) with an IC50 value of 18 nM.
CAS Number
2747996-65-0
Field of Research
Cancer Biology, Epigenetics & Chromatin
Smiles
FC1=C2C (CCC2=CC=C1) N3C[C@@H] ([C@@H] (N (C) C) C3) C4=CC=C (C=C4) N5CCN (S (C) (=O) =O) CC5.Cl
Molecular Formula
C26H36ClFN4O2S
Molecular Weight
523.11
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A-395 (hydrochloride)
CAS Number2747996-65-0
PubChem CID163332178
IUPAC Name(3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine;hydrochloride
Molecular FormulaC26H36ClFN4O2S
Molecular Weight523.1
Topological Polar Surface Area55.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity789
SMILES
CN(C)[C@H]1CN(C[C@@H]1C2=CC=C(C=C2)N3CCN(CC3)S(=O)(=O)C)C4CCC5=C4C(=CC=C5)F.Cl
InChI
InChI=1S/C26H35FN4O2S.ClH/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33;/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3;1H/t22-,24?,25+;/m1./s1
InChIKey
JUZXQLNCGDDSMJ-NNEMXYTISA-N
Chemical Structure
2D Structure
2D structure of A-395 (hydrochloride)
CAS: 2747996-65-0
CID: 163332178
Formula: C26H36ClFN4O2S
MW: 523.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass522.2231534
Monoisotopic Mass522.2231534
Topological Polar Surface Area55.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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