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SKI-73

CAT: 0804-HY-114206Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-114206Size:1 Each
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Description
SKI-73 is a chemical probe for CARM1 with prodrug properties. SKI-73 can rapidly penetrate cell membranes and be processed into active inhibitors. SKI-73 inhibits the invasion of breast cancer cells and can be used in the study of cancer[1].
CAS Number
2206744-61-6
UNSPSC
12352005
Target
Histone Methyltransferase
Related Pathways
Epigenetics
Field of Research
Cancer
Smiles
O[C@H]1[C@@H](O)[C@H](N2C(N=CN=C3N)=C3N=C2)O[C@@H]1C[C@@H](CNCC4=CC=CC=C4)CC[C@@H](C(NCCC5=CC=C(OC)C=C5)=O)NC(CC(C)(C)C6=C(C)C(C(C)=C(C)C6=O)=O)=O
Molecular Formula
C46H58N8O8
Molecular Weight
851.00
References & Citations
[1]Cai XC, et al. A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion. Elife. 2019 Oct 28;8:e47110.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(2S,5S)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-(benzylamino)-N-[2-(4-methoxyphenyl)ethyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]hexanamide
CAS Number2206744-61-6
PubChem CID146680960
IUPAC Name(2S,5S)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-(benzylamino)-N-[2-(4-methoxyphenyl)ethyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]hexanamide
Molecular FormulaC46H58N8O8
Molecular Weight851.0
XLogP3.2
Topological Polar Surface Area233
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count62
Formal Charge0
Complexity1640
SMILES
CC1=C(C(=O)C(=C(C1=O)C)C(C)(C)CC(=O)N[C@@H](CC[C@@H](C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)CNCC5=CC=CC=C5)C(=O)NCCC6=CC=C(C=C6)OC)C
InChI
InChI=1S/C46H58N8O8/c1-26-27(2)39(57)36(28(3)38(26)56)46(4,5)21-35(55)53-33(44(60)49-19-18-29-12-15-32(61-6)16-13-29)17-14-31(23-48-22-30-10-8-7-9-11-30)20-34-40(58)41(59)45(62-34)54-25-52-37-42(47)50-24-51-43(37)54/h7-13,15-16,24-25,31,33-34,40-41,45,48,58-59H,14,17-23H2,1-6H3,(H,49,60)(H,53,55)(H2,47,50,51)/t31-,33-,34+,40+,41+,45+/m0/s1
InChIKey
HZHUKQLWLNDVDZ-IBDVCRJISA-N
Chemical Structure
2D Structure
2D structure of (2S,5S)-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-(benzylamino)-N-[2-(4-methoxyphenyl)ethyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]hexanamide
CAS: 2206744-61-6
CID: 146680960
Formula: C46H58N8O8
MW: 851.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight851.0
XLogP33.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass850.43776084
Monoisotopic Mass850.43776084
Topological Polar Surface Area233 Ų
Heavy Atom Count62
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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