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AS-85

CAT: 1410-M35164-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M35164-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AS-85, a potent inhibitor of ASH1L histone methyltransferase (IC50 = 0.6 μM), exhibits anti-leukemic activity by strongly binding to the ASH1L SET domain (Kd = 0.78 μM) .
CAS Number
2323623-80-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
579.66
Molecular Formula
C26H28F3N5O3S2
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide
CAS Number2323623-80-7
PubChem CID138608677
IUPAC NameN-[[3-(3-carbamothioylphenyl)-1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indol-6-yl]methyl]azetidine-3-carboxamide
Molecular FormulaC26H28F3N5O3S2
Molecular Weight579.7
XLogP2.5
Topological Polar Surface Area150
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity1010
SMILES
C1CN(CCC1N2C=C(C3=C2C=C(C=C3)CNC(=O)C4CNC4)C5=CC(=CC=C5)C(=S)N)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C26H28F3N5O3S2/c27-26(28,29)39(36,37)33-8-6-20(7-9-33)34-15-22(17-2-1-3-18(11-17)24(30)38)21-5-4-16(10-23(21)34)12-32-25(35)19-13-31-14-19/h1-5,10-11,15,19-20,31H,6-9,12-14H2,(H2,30,38)(H,32,35)
InChIKey
WDQKQCWRQIVDBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide
CAS: 2323623-80-7
CID: 138608677
Formula: C26H28F3N5O3S2
MW: 579.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight579.7
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass579.15856661
Monoisotopic Mass579.15856661
Topological Polar Surface Area150 Ų
Heavy Atom Count39
Formal Charge0
Complexity1010
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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