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A-395

CAT: 0931-T10205-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T10205-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2089148-72-9
Target
Histone Methyltransferase
Related Pathways
Chromatin/Epigenetic
Purity
0.9843
Bioactivity
A-395 is an antagonist of polycomb repressive complex 2 (PRC2) protein-protein interactions that potently inhibits the trimeric PRC2 complex (EZH2-EED-SUZ12, IC50: 18 nM) .
Smiles
CN(C)[C@H]1CN(C[C@@H]1c1ccc(cc1)N1CCN(CC1)S(C)(=O)=O)C1CCc2cccc(F)c12
Molecular Formula
C26H35FN4O2S
Molecular Weight
486.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine
CAS Number2089148-72-9
PubChem CID123132213
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
Molecular FormulaC26H35FN4O2S
Molecular Weight486.6
XLogP3.1
Topological Polar Surface Area55.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count34
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
InChI
InChI=1S/C26H35FN4O2S/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/t22-,24?,25+/m1/s1
InChIKey
REVJNSVNICWODC-KIDMSAQOSA-N
Chemical Structure
2D Structure
2D structure of (3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrrolidin-3-amine
CAS: 2089148-72-9
CID: 123132213
Formula: C26H35FN4O2S
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass486.24647571
Monoisotopic Mass486.24647571
Topological Polar Surface Area55.5 Ų
Heavy Atom Count34
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 Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3603262-01A-395
HY-101512RA-395 (Standard)
A12999-5A-395 5mg
GTR19197768-01GX-395
A12999-50A-395 50mg
407490A-395 hydrochloride
A12999-100A-395 100mg
A12999-25A-395 25mg
A12999-10A-395 10mg
A12999-1A-395 1mg

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