BAY-850 - ≥99% , CAS No.2099142-76-2

CAS: 2099142-76-2 Cat. No.: B650379 Molecular Weight: 654.24 PubChem CID: 129196931

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BAY-850 is a potent and isoform selective ATPase family AAA domain-containing protein 2 (ATAD2) inhibitor, with an IC 50 of 166 nM.

In Vitro

BAY-850 competes with the binding of a mono-acetylated Histone H4 N-terminal peptide to ATAD2 BD with an IC 50 of 166 nM measured in TR-FRET assay. BAY-850 displaces the tetra-acetylated peptide with an IC 50 of 157 nM and a K D of 115 nM respectively. The unprecedented isoform selectivity of BAY-850 suggests a different mode of action to those exhibited by canonical BD inhibitors. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:ATAD2

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

BAY-850 is a potent and isoform selective ATPase family AAA domain-containing protein 2 (ATAD2) inhibitor, with an IC 50 of 166 nM.

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(C)NCC2=CC=C(O2)C3=CC(=C(C=C3OC)Cl)C(=O)NC(CC4=CC=C(C=C4)C#N)CNC5CCC(CC5)N
• IUPAC Name: N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• InChIKey: BSISGUIVBKDTQO-JLXKDNNHSA-N
• INCHI: 1S/C38H44ClN5O3/c1-24-4-10-28(11-5-24)25(2)42-23-32-16-17-36(47-32)34-19-33(35(39)20-37(34)46-3)38(45)44-31(18-26-6-8-27(21-40)9-7-26)22-43-30-14-12-29(41)13-15-30/h4-11,16-17,19-20,25,29-31,42-43H,12-15,18,22-23,41H2,1-3H3,(H,44,45)/t25-,29?,30?,31-/m1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)[C@@H](C)NCC2=CC=C(O2)C3=CC(=C(C=C3OC)Cl)C(=O)N[C@H](CC4=CC=C(C=C4)C#N)CNC5CCC(CC5)N
• PubChem CID: 129196931
• Molecular Weight: 654.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzonitriles Anisoles Chlorobenzenes Alkyl aryl ethers N-acyl amines Vinylogous halides Heteroaromatic compounds Furans Amino acids and derivatives Oxacyclic compounds Nitriles Dialkylamines Carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Amphetamine or derivatives - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzonitrile - Anisole - Halobenzene - Chlorobenzene - Alkyl aryl ether - N-acyl-amine - Heteroaromatic compound - Vinylogous halide - Furan - Carboxamide group - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Secondary amine - Nitrile - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)

Discover Target: ATAD2

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 62.5 mg/mL (95.53 mM; Need ultrasonic) H2O : <0.1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)
• Molecular Weight: 654.200 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 653.313 Da
• Monoisotopic Mass: 653.313 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1000.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1