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AS-85

CAT: 0013-GTR19189222-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189222-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AS-85 is a cell-permeable small molecule inhibitor of ASH1L with demonstrated anti-leukemic activity. It suppresses the proliferation of leukemic cells in vitro and has shown efficacy in preclinical in vivo models, making it a useful chemical probe for leukemia research.
CAS Number
2323623-80-7
Field of Research
Epigenetics & Chromatin
Purity
98.96% (May vary between batches)
Smiles
O=C (NCC=1C=CC=2C (=CN (C2C1) C3CCN (CC3) S (=O) (=O) C (F) (F) F) C=4C=CC=C (C4) C (=S) N) C5CNC5
Molecular Formula
C26H28F3N5O3S2
Molecular Weight
579.66
Storage Conditions
-20°C
Notes
For research use only.

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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