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ARN5187 (trihydrochloride)

CAT: 0804-HY-103691A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-103691A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ARN5187 trihydrochloride is a lysosomotropic REV-ERBβ ligand with a dual inhibitory activity toward REV-ERB-mediated transcriptional regulation and autophagy. ARN5187 trihydrochloride shows lysosomotropic potency and cytotoxicity. ARN5187 trihydrochloride induces apoptosis[1][2].
CAS Number
1700693-96-4
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Apoptosis; Autophagy; REV-ERB
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
COVID-19-immunoregulation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/arn5187-trihydrochloride.html
Purity
99.54
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
OC1=CC=C(CNC2(C3=CC=CC=C3F)CCCC2)C=C1CN4CCN(C)CC4.Cl[H].Cl[H].Cl[H]
Molecular Formula
C24H35Cl3FN3O
Molecular Weight
506.91
Precautions
H315, H319, H335
References & Citations
[1]De Mei C, et al. Dual inhibition of REV-ERBβ and autophagy as a novel pharmacological approach to induce cytotoxicity in cancer cells. Oncogene. 2015 May 14;34 (20) :2597-608. |[2]Torrente E, et al. Synthesis and in Vitro Anticancer Activity of the First Class of Dual Inhibitors of REV-ERBβ and Autophagy. J Med Chem. 2015 Aug 13;58 (15) :5900-15.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

4-({[1-(2-Fluorophenyl)cyclopentyl]amino}methyl)-2-[(4-methylpiperazin-1-yl)methyl]phenol trihydrochloride
CAS Number1700693-96-4
PubChem CID132274337
IUPAC Name4-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-2-[(4-methylpiperazin-1-yl)methyl]phenol;trihydrochloride
Molecular FormulaC24H35Cl3FN3O
Molecular Weight506.9
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity504
SMILES
CN1CCN(CC1)CC2=C(C=CC(=C2)CNC3(CCCC3)C4=CC=CC=C4F)O.Cl.Cl.Cl
InChI
InChI=1S/C24H32FN3O.3ClH/c1-27-12-14-28(15-13-27)18-20-16-19(8-9-23(20)29)17-26-24(10-4-5-11-24)21-6-2-3-7-22(21)25;;;/h2-3,6-9,16,26,29H,4-5,10-15,17-18H2,1H3;3*1H
InChIKey
DCJGIMILIULIAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-({[1-(2-Fluorophenyl)cyclopentyl]amino}methyl)-2-[(4-methylpiperazin-1-yl)methyl]phenol trihydrochloride
CAS: 1700693-96-4
CID: 132274337
Formula: C24H35Cl3FN3O
MW: 506.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass505.182974
Monoisotopic Mass505.182974
Topological Polar Surface Area38.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity504
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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