ARV-110 - Moligand™, ≥98% , CAS No.2222112-77-6

CAS: 2222112-77-6 Cat. No.: A413689 Molecular Weight: 812.29 EC Number: 890-816-0

GRADE & PURITY Moligand™, ≥98%

Synonyms

Bavdegalutamide [INN] | H6NYM0V650 | 2222112-77-6 | Bavdegalutamide [USAN:INN] | HY-138641 | N-((1R,4R)-4-(3-Chloro-4-cyanophenoxy)cyclohexyl)-6-(4-((4-(2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)piperazin-1-yl)methyl)pipe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

ARV-110 ARV-110 is an orally bioavailable, specific androgen receptor (AR) PROTAC degrader that leads to ubiquitination and degradation of AR. ARV-110 completely degrades androgen receptor (AR) in all cell lines tested with DC50 of < 1 nM. ARV-110 can be used for the research of prostate cancer.

Targets

AR (Cell-free assay) 1 nM(DC50)

Specifications

Synonyms

Bavdegalutamide [INN] | H6NYM0V650 | 2222112-77-6 | Bavdegalutamide [USAN:INN] | HY-138641 | N-((1R, 4R)-4-(3-Chloro-4-cyanophenoxy)cyclohexyl)-6-(4-((4-(2-(2, 6-dioxopiperidin-3-yl)-6-fluoro-1, 3-dioxo-2, 3-dihydro-1H-isoindol-5-yl)piperazin-1-yl)methyl)pipe

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ARV-110 is an orally bioavailable, specific androgen receptor (AR) PROTAC degrader that leads to ubiquitination and degradation of AR. ARV-110 completely degrades androgen receptor (AR) in all cell lines tested with DC50 of < 1 nM. ARV-110 can be used

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773156
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773156
• Canonical Smiles: C1CC(CCC1NC(=O)C2=NN=C(C=C2)N3CCC(CC3)CN4CCN(CC4)C5=C(C=C6C(=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)F)OC8=CC(=C(C=C8)C#N)Cl
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• InChIKey: CLCTZVRHDOAUGJ-UHFFFAOYSA-N
• INCHI: 1S/C41H43ClFN9O6/c42-31-19-28(4-1-25(31)22-44)58-27-5-2-26(3-6-27)45-38(54)33-7-9-36(48-47-33)51-13-11-24(12-14-51)23-49-15-17-50(18-16-49)35-21-30-29(20-32(35)43)40(56)52(41(30)57)34-8-10-37(53)46-39(34)55/h1,4,7,9,19-21,24,26-27,34H,2-3,5-6,8,10-18,23H2,(H,45,54)(H,46,53,55)
• Isomeric SMILES: C1CC(CCC1NC(=O)C2=NN=C(C=C2)N3CCC(CC3)CN4CCN(CC4)C5=C(C=C6C(=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)F)OC8=CC(=C(C=C8)C#N)Cl
• Alternate CAS: 2222112-77-6
• Molecular Weight: 812.29
• Reaxy-Rn: 32558084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32558084&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Phthalimides Alpha amino acids and derivatives Piperidinediones Phenoxy compounds Phenol ethers Dialkylarylamines Benzonitriles N-alkylpiperazines Delta lactams Chlorobenzenes Aminopyridazines Alkyl aryl ethers Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines N-acyl amines Imidolactams N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Vinyl fluorides Vinyl chlorides Nitriles Fluoroalkenes Enamines Chloroalkenes Carboxylic acid amides Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phthalimide - Isoindolone - Alpha-amino acid or derivatives - Isoindole or derivatives - Isoindoline - Phenoxy compound - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Piperidinedione - Phenol ether - Benzonitrile - N-alkylpiperazine - Piperidinone - Halobenzene - Delta-lactam - Chlorobenzene - Aminopyridazine - Alkyl aryl ether - Imidolactam - Benzenoid - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Pyridazine - Piperidine - Carboxylic acid imide, n-substituted - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrolidine - Carboxylic acid imide, n-unsubstituted - Dicarboximide - Carboxylic acid imide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Fluoroalkene - Chloroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Vinyl chloride - Nitrile - Carbonitrile - Ether - Enamine - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LNCaP (8286 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VCaP (1078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 50 mg/mL (61.55 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 812.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 811.301 Da
• Monoisotopic Mass: 811.301 Da
• Topological Polar Surface Area: 181.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1