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INCB059872 tosylate

CAT: 0931-T69937-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69937-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2081940-67-0
Target
Histone Demethylase, Others
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
INCB059872, also known as INCB59872, is a potent, selective, and orally active lysine-specific demethylase 1 inhibitor. INCB059872 binds to and inhibits LSD1, a demethylase that suppresses the expression of target genes by converting the di- and mono-methylated forms of lysine at position 4 of histone H3 (H3K4) to mono- and unmethylated H3K4, respectively, through amine oxidation. LSD1 inhibition enhances H3K4 methylation and increases the expression of tumor-suppressor genes. In addition, LSD1 demethylates mono- or di-methylated H3K9 which increases gene expression of tumor promoting genes; inhibition of LSD1 promotes H3K9 methylation and decreases transcription of these genes.
Smiles
Cc1ccc(cc1)S(O)(=O)=O.COCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(CC2(CCC2)C(O)=O)CC1
Molecular Formula
C37H50N2O9S2
Molecular Weight
730.932
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

INCB059872 tosylate
CAS Number2081940-67-0
PubChem CID126569827
IUPAC Name1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid;bis(4-methylbenzenesulfonic acid)
Molecular FormulaC37H50N2O9S2
Molecular Weight730.9
Topological Polar Surface Area187
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity740
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.COCC1(CCN(CC1)CC2(CCC2)C(=O)O)CN[C@@H]3C[C@H]3C4=CC=CC=C4
InChI
InChI=1S/C23H34N2O3.2C7H8O3S/c1-28-17-22(15-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)16-23(21(26)27)8-5-9-23;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27);2*2-5H,1H3,(H,8,9,10)/t19-,20+;;/m0../s1
InChIKey
BRQIVALNCYFXEC-HUQPAIQZSA-N
Chemical Structure
2D Structure
2D structure of INCB059872 tosylate
CAS: 2081940-67-0
CID: 126569827
Formula: C37H50N2O9S2
MW: 730.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight730.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass730.29577352
Monoisotopic Mass730.29577352
Topological Polar Surface Area187 Ų
Heavy Atom Count50
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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