AX 15836 - Moligand™, ≥98%(HPLC) , Inhibitor of mitogen-activated protein kinase 7, CAS No.2035509-96-5, Inhibitor of mitogen-activated protein kinase 7

CAS: 2035509-96-5 Cat. No.: A287667 Molecular Weight: 648.78

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

AX-15836 | 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AX-15836 | 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4, 5-b][1, 4]benzodiazepin-6-one

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective ERK5 inhibitor (IC50= 8 nM). Exhibits >1, 000-fold selectivity for ERK5 over a panel of over 200 kinases. Also exhibits selectivity over bromodomain BRD4 (Kd= 3, 600 nM). Increases vomocytosis in human macrophagesin vitro, as well as i

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

Mechanism of action

Inhibitor of mitogen-activated protein kinase 7

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)S(=O)(=O)C
• IUPAC Name: 2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-11-methylsulfonylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• InChIKey: HTFNVAVTYILUCF-UHFFFAOYSA-N
• INCHI: 1S/C32H40N8O5S/c1-5-45-28-20-22(30(41)39-14-12-23(13-15-39)38-18-16-36(2)17-19-38)10-11-25(28)34-32-33-21-27-29(35-32)40(46(4,43)44)26-9-7-6-8-24(26)31(42)37(27)3/h6-11,20-21,23H,5,12-19H2,1-4H3,(H,33,34,35)
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)S(=O)(=O)C
• Molecular Weight: 648.78
• Reaxy-Rn: 30843028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30843028&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Guanidinobenzoic acids and derivatives Pyrimidodiazepines 1,4-benzodiazepines Sulfanilides Benzamides Phenoxy compounds Phenol ethers N-methylpiperazines Aminopiperidines Alkyl aryl ethers 1,4-diazepines Pyrimidines and pyrimidine derivatives N-acyl amines Imidolactams Vinylogous amides Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Trialkylamines Lactams Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Guanidinobenzoic acid or derivatives - 1,4-benzodiazepine - Pyrimidodiazepine - Benzodiazepine - Sulfanilide - N-acyl-piperidine - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Phenol ether - N-alkylpiperazine - N-methylpiperazine - 4-aminopiperidine - Alkyl aryl ether - Para-diazepine - Imidolactam - Pyrimidine - Piperidine - Piperazine - N-acyl-amine - 1,4-diazinane - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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)

MAPK7 Tchem Mitogen-activated protein kinase 7 (2 Activities)

Discover Target: MAPK7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAPK7 Tchem Mitogen-activated protein kinase 7 (929 Activities)

Discover Target: MAPK7

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1eq. HCl, Max Conc. mg/mL: 64.88, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 64.88, Max Conc. mM: 100
• Molecular Weight: 648.800 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 648.284 Da
• Monoisotopic Mass: 648.284 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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