Description
Key facts
CAS number:200940-23-4,
Purity:>99%,
Form:SolidSee storage information,
Molecular weight:464.9 Da,
Molecular formula:C22H20ClF3N4O2,
PubChem:15981450,
Nature:Synthetic,
Solubility:Soluble in DMSO to 50 mMSoluble in ethanol to 100 mM,
Biochemical name:1H-Indole-1-carboxamide, 2,3-dihydro-5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-6-(trifluoromethyl)-, hydrochloride (1:1),
Biological description:Potent, selective 5-HT2C receptor antagonist (Ki = 1 nM). Neurological agent. Active *in vivo* and *in vitro*.,
Canonical smiles:CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C.Cl,
InChi:InChI=1S/C22H19F3N4O2.ClH/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2;/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30);1H,
InChiKey:OOOGUILTDUSZPA-UHFFFAOYSA-N,
IUPAC Name:5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;hydrochloride
Properties and Storage Information:
Shipped at conditions-Ambient - Can Ship with Ice, Appropriate short-term storage conditions-+4°C, Appropriate long-term storage conditions-+4°C, Storage information-The product can be stored for up to 12 months
Supplementary Information:
This supplementary information is collated from multiple sources and compiled automatically.
Estrogen Receptor (ER) Androgen Receptor (AR) Pregnane X Receptor (PXR) Estrogen Related Receptor Alpha (ERRα) and Nuclear factor erythroid 2–related factor 2 (Nrf2) play critical roles in cellular regulation. ER and AR are nuclear hormone receptors with respective alternate names NR3A1 and NR3C4. Both receptors typically have molecular weights around 66 kDa for ER and 110 kDa for AR and are expressed widely in tissues related to their function such as breast ovarian and prostate tissues. PXR also known as NR1I2 regulates various genes involved in metabolism and detoxification primarily in the liver and intestines. ERRα although similar in nomenclature does not bind estrogen but acts as a transcriptional regulator in energy metabolism. Nrf2 functions as a transcription factor in response to oxidative stress and is ubiquitously expressed.
Biological function summary
These receptors and transcription factors orchestrate significant molecular functions. ER and AR modulate gene transcription upon binding their respective ligands estrogen and testosterone. Part of their function includes forming complexes with other co-regulators. PXR integrates metabolism-related gene expression impacting drug metabolism by forming a regulatory network with other nuclear receptors. ERRα influences mitochondrial biogenesis and function integrating energy homeostasis. Nrf2 responds to oxidative stress by dissociating from Keap1 then translocating to the nucleus to activate antioxidant response elements (ARE).
Pathways
ER and AR are integral to hormone signaling pathways. ER interacts within the estrogen-signaling pathway influencing proteins such as coactivators and corepressors. AR is active in the androgen receptor signaling pathway involving direct androgenic signaling and crosstalk with other pathways such as the Wnt signaling pathway. PXR plays a role in the nuclear receptor signaling pathways related to xenobiotic metabolism which involves the CYP3A4 enzyme and impacts detoxification processes. ERRα is linked to pathways regulating cellular energy metabolism interacting with proteins such as PGC-1α. Nrf2 fits into the KEAP1-NRF2-ARE pathway essential for mediating the antioxidant response.
ER is linked primarily to breast cancer due to its role in estrogen signaling while AR is associated with prostate cancer both involving altered receptor function and related proteins such as co-regulators. PXR plays a part in drug-induced liver injury particularly where metabolism perturbs normal function related to enzymes like CYP3A4. ERRα is implicated in metabolic disorders like obesity where altered expression affects metabolic homeostasis. Nrf2 is associated with neurodegenerative diseases notably Parkinson’s disease as oxidative stress plays a big role. Abnormal Nrf2 activity affects antioxidants and proteins connected to cellular stress responses.
