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Pulrodemstat (Methylbenzenesulfonate)

CAT: 0804-HY-129388Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-129388Size:1 Each
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Description
CC-90011 Methylbenzenesulfonate is a potent, selective, reversible and orally active inhibitor of lysine specific demethylase-1 (LSD1) with an IC50 of 0.25 nM. CC-90011 Methylbenzenesulfonate is less enzymatic inhibition against LSD2, MOA-A, and MAO-B. CC-90011 Methylbenzenesulfonate induces acute myeloid leukemia (AML) and small cell lung cancer (SCLC) cells differentiation and has potent anticancer activity[1].
CAS Number
2097523-57-2
Product Name Alternative
CC-90011 (Methylbenzenesulfonate) ; LSD1-IN-7 (Methylbenzenesulfonate)
UNSPSC
12352005
Target
Histone Demethylase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/lsd1-in-7-methylbenzenesulfonate.html
Solubility
10 mM in DMSO
Smiles
N#CC1=CC=C(C(N=C(N2CCC(N)CC2)N3C)=C(C4=CC=C(OC)C(F)=C4)C3=O)C=C1F.O=S(C5=CC=C(C)C=C5)(O)=O
Molecular Formula
C31H31F2N5O5S
Molecular Weight
623.67
References & Citations
[1]Toufike Kanouni, et al. Discovery of CC-90011: A Potent and Selective Reversible Inhibitor of Lysine Specific Demethylase 1 (LSD1) . J Med Chem. 2020 Dec 10;63 (23) :14522-14529.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
KDM1/LSD1

Chemical Information

Unii-496P6HY485
CAS Number2097523-57-2
PubChem CID139600313
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile;4-methylbenzenesulfonic acid
Molecular FormulaC31H31F2N5O5S
Molecular Weight623.7
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count44
Formal Charge0
Complexity1070
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F
InChI
InChI=1S/C24H23F2N5O2.C7H8O3S/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,11-12,17H,7-10,28H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKey
OZZFOHIBJFKYLY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Unii-496P6HY485
CAS: 2097523-57-2
CID: 139600313
Formula: C31H31F2N5O5S
MW: 623.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass623.20139660
Monoisotopic Mass623.20139660
Topological Polar Surface Area158 Ų
Heavy Atom Count44
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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