balamapimod - Moligand™, ≥98% , Dual specificity mitogen-activated protein kinase kinase 2 inhibitor, CAS No.863029-99-6, Dual specificity mitogen-activated protein kinase kinase 2 inhibitor

CAS: 863029-99-6 Cat. No.: B607919 Formula: C₃₀H₃₂ClN₇OS Molecular Weight: 574.14 PubChem CID: 11478684

GRADE & PURITY Moligand™, ≥98%

Synonyms

7Y0IV7N95Q | Q27268997 | GTPL9925 | UNII-7Y0IV7N95Q | D06559 | A13119 | HY-14947 | AKOS040742154 | SCHEMBL2965207 | Balamapimod (USAN) | 4-[[3-Chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]amino]-6-methoxy-7-[4-(pyrrolidin-1-yl)piperidin-1-yl]quino

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Balamapimod (MKI 833) is a reversible Ras/Raf/MEK inhibitor with potential anti-tumor activity.

Specifications

Synonyms

7Y0IV7N95Q | Q27268997 | GTPL9925 | UNII-7Y0IV7N95Q | D06559 | A13119 | HY-14947 | AKOS040742154 | SCHEMBL2965207 | Balamapimod (USAN) | 4-[[3-Chloro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl]amino]-6-methoxy-7-[4-(pyrrolidin-1-yl)piperidin-1-yl]quino

Specifications & Purity

Moligand™, ≥98%

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

Dual specificity mitogen-activated protein kinase kinase 2 inhibitor

Purity

≥98%

Product Properties

ALogP

6.3

Names and Identifiers

Pubchem Sid

528768655

Canonical Smiles

CN1C=CN=C1SC2=C(C=C(C=C2)NC3=C(C=NC4=CC(=C(C=C43)OC)N5CCC(CC5)N6CCCC6)C#N)Cl

IUPAC Name

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-6-methoxy-7-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline-3-carbonitrile

InChIKey

CVAKNHIXTWLGJO-UHFFFAOYSA-N

INCHI

1S/C30H32ClN7OS/c1-36-14-9-33-30(36)40-28-6-5-21(15-24(28)31)35-29-20(18-32)19-34-25-17-26(27(39-2)16-23(25)29)38-12-7-22(8-13-38)37-10-3-4-11-37/h5-6,9,14-17,19,22H,3-4,7-8,10-13H2,1-2H3,(H,34,35)

Isomeric SMILES

CN1C=CN=C1SC2=C(C=C(C=C2)NC3=C(C=NC4=CC(=C(C=C43)OC)N5CCC(CC5)N6CCCC6)C#N)Cl

Alternate CAS

863029-99-6

PubChem CID

11478684

Molecular Weight

574.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Diarylthioethers Methoxyanilines Anisoles Thiophenol ethers Dialkylarylamines Aminopyridines and derivatives Chlorobenzenes Aminopiperidines Alkyl aryl ethers Primary aromatic amines Aryl chlorides N-alkylpyrrolidines N-substituted imidazoles Heteroaromatic compounds Trialkylamines Secondary amines Sulfenyl compounds Nitriles Azacyclic compounds Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Diarylthioether - Methoxyaniline - Anisole - Aryl thioether - Phenol ether - Tertiary aliphatic/aromatic amine - Thiophenol ether - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - 4-aminopiperidine - Aminopyridine - Chlorobenzene - Halobenzene - Benzenoid - N-alkylpyrrolidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Piperidine - Pyridine - Primary aromatic amine - Heteroaromatic compound - Azole - Imidazole - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Sulfenyl compound - Thioether - Nitrile - Carbonitrile - Secondary amine - Azacycle - Ether - Organonitrogen compound - Amine - Cyanide - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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)

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (1 Activities)

Discover Target: RAF1

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

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (1 Activities)

Discover Target: SRC

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

Chemical and Physical Properties

• Molecular Weight: 574.100 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 573.208 Da
• Monoisotopic Mass: 573.208 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 877.000
• 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