Basic information
- CAS
2097523-60-7- Standard SMILES
COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.O=S(=O)(O)c1ccccc1- InChIKey
AWZCBGWZNHQCIZ-UHFFFAOYSA-N- Molecular formula
- C30H29F2N5O5S
- Average molar mass
- 609.6 g/mol
- Monoisotopic mass
- 609.18574654
Overview
lysine specific demethylase 1 inhibitor
Names & identifiers
- Preferred name
- Pulrodemstat besilate
- IUPAC
- 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile;benzenesulfonic acid
- English name
- CC-90011
- Molecular formula
- C30H29F2N5O5S
- Molecular weight
- 609.65
Names & synonyms
2097523-60-7Pulrodemstat besilatePulrodemstat benzenesulfonateLH20W7B0Q8Cc 90011RefChem:1772224-(2-(4-Aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)-2-fluorobenzonitrile benzenesulfonateCC90011 besylateCC-90011 besylateUNII-LH20W7B0Q8Pulrodemstat (benzenesulfonate)Benzonitrile, 4-(2-(4-amino-1-piperidinyl)-5-(3-fluoro-4-methoxyphenyl)-1,6-dihydro-1-methyl-6-oxo-4-pyrimidinyl)-2-fluoro-, benzenesulfonate (1:1)
Show more names
CC-90011CC-90011 besylicacidLSD1-IN-7 benzenesulfotePulrodemstat (CC90011) besylatePulrodemstat benzenesulfonate, 10 mM in DMSOCC-90011CC90011
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile;benzenesulfonic acidCC-90011 benzenesulfonateLSD1-IN-7 benzenesulfonateC30H29F2N5O5Sorb1218471orb1309468LSD1-IN-7 (benzenesulfonate)CHEMBL4650360
Properties
Computed structural properties
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- solubility
- 62.5 · DMSO:62.5(Max Conc. mg/mL);102.52(Max Conc. mM)
- form
- Solid
- color
- Off-white to light yellow
- FDA UNII
- 20 W7B0Q8 · LH20W7B0Q8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesCC-90011 benzenesulfonate is a potent, selective, reversible and orally active inhibitor of lysine specific demethylase-1 (LSD1) with an IC50 of 0.25 nM. CC-90011 benzenesulfonate is less enzymatic inhibition against LSD2, MOA-A, and MAO-B. CC-90011 benzenesulfonate induces acute myeloid leukemia (AML) and small cell lung cancer (SCLC) cells differentiation and has potent anticancer activity[1].
Suppliers56 total
上海摩睿化学科技有限公司13382110328 15255501563 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
泰州葛林美克医药科技有限公司15366892466 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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