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4SC-202 (free base)

4SC-202 (free base) structure

CAS No:
910462-43-0
Formula:
C23H21N5O3S
Chemical Name:
4SC-202 (free base)
Synonyms:
4SC-202 (free base);(E)-N-(2-aminophenyl)-3-(1-(4-(1-methyl-1H-pyrazol-4-yl)phenylsulfonyl)-1H-pyrrol-3-yl)acrylamide;(2E)-N-(2-Aminophenyl)-3-[1-[[4-(1-methyl-1H-pyrazol-4-yl)phenyl]sulfonyl]-1H-pyrrol-3-yl]-2-propenamide
Categories:
Biochemical Engineering > Inhibitors

Description

Domatinostat (4SC-202 free base) is a selective class I HDAC inhibitor with IC50 of 1.20 μM, 1.12 μM, and 0.57 μM for HDAC1, HDAC2, and HDAC3, respectively. It also displays inhibitory activity against Lysine specific demethylase 1 (LSD1).

4SC-202 has been used in trials studying the treatment of Advanced Hematologic Malignancies.|Domatinostat is an orally bioavailable benzamide and inhibitor of human class I histone deacetylases (HDACs) isoenzymes 1, 2 and 3, with potential antineoplastic activity. Domatinostat selectively binds to and inhibits class I HDACs leading to an accumulation of highly acetylated histones. This may result in an induction of chromatin remodeling, the selective transcription of tumor suppressor genes, and the tumor suppressor protein-mediated inhibition of tumor cell division and eventually the induction of tumor cell apoptosis. This may inhibit tumor cell proliferation in susceptible tumor cells. HDACs, upregulated in many tumor types, are a class of enzymes that deacetylate chromatin histone proteins.

4SC-202 (free base) Basic Attributes

Molecular Weight：

447.513

Exact Mass：

447.136505

UNII：

264ARM7UXX

NCI Thesaurus Code：

C96797

Characteristics

PSA：

120

XLogP3：

2.63

Density：

1.3±0.1 g/cm3

Refractive Index：

1.672

Safety Information

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P201, P202, P261, P264, P270, P271, P272, P273, P280, P281, P301+P310, P302+P352, P304+P340, P308+P313, P311, P312, P321, P322, P330, P332+P313, P333+P313, P361, P362, P363, P391, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.|Warning|H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]|P201, P202, P273, P281, P308+P313, P391, P405, and P501

Drug Information

MeSH Entry Terms：

4SC-202

Computed Properties

Molecular Weight:447.5
XLogP3:2.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:447.13651072
Monoisotopic Mass:447.13651072
Topological Polar Surface Area:120
Heavy Atom Count:32
Complexity:775
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes