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A-893

CAT: 0931-T5381-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T5381-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1868232-32-9
Target
Histone Methyltransferase, Others
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
A-893 is a cell-active inhibitor of Methyltransferase SMYD2 (IC50 = 2.8 nM) .
Smiles
[C@@H](CNCCN(C(CCNCCC1=CC(Cl)=C(Cl)C=C1)=O)C2CCCCC2)(O)C3=C4C(NC(=O)CO4)=CC=C3
Molecular Formula
C29H38Cl2N4O4
Molecular Weight
577.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(R)-N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((2-hydroxy-2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethyl)amino)ethyl)propanamide
CAS Number1868232-32-9
PubChem CID91757965
IUPAC NameN-cyclohexyl-3-[2-(3,4-dichlorophenyl)ethylamino]-N-[2-[[(2R)-2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]propanamide
Molecular FormulaC29H38Cl2N4O4
Molecular Weight577.5
XLogP3.6
Topological Polar Surface Area103
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count39
Formal Charge0
Complexity772
SMILES
C1CCC(CC1)N(CCNC[C@@H](C2=C3C(=CC=C2)NC(=O)CO3)O)C(=O)CCNCCC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1
InChIKey
WVRBXBROEPXZHF-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of (R)-N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((2-hydroxy-2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethyl)amino)ethyl)propanamide
CAS: 1868232-32-9
CID: 91757965
Formula: C29H38Cl2N4O4
MW: 577.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.5
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass576.2270111
Monoisotopic Mass576.2270111
Topological Polar Surface Area103 Ų
Heavy Atom Count39
Formal Charge0
Complexity772
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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