CC-99677 - Moligand™ , Inhibitor of MAPK activated protein kinase 2, CAS No.C608352, Inhibitor of MAPK activated protein kinase 2

CAS: C608352 Cat. No.: C608352 PubChem CID: 118936948

GRADE & PURITY Moligand™

Synonyms

EX-A8000 | OS2IR8TV1O | US9790235, Number I-135 | HY-139504 | 8H-[1,4]Diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 3-[[2-chloro-5-(ethoxymethyl)-4-pyrimidinyl]oxy]-9,10,11,12-tetrahydro-10-methyl-, (10R)- | AKOS040757115 | GLXC-26196 | MS-28693 | Gamc

Storage

Room temperature

Specifications

Synonyms

EX-A8000 | OS2IR8TV1O | US9790235, Number I-135 | HY-139504 | 8H-[1, 4]Diazepino[5', 6':4, 5]thieno[3, 2-f]quinolin-8-one, 3-[[2-chloro-5-(ethoxymethyl)-4-pyrimidinyl]oxy]-9, 10, 11, 12-tetrahydro-10-methyl-, (10R)- | AKOS040757115 | GLXC-26196 | MS-28693 | Gamc

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of MAPK activated protein kinase 2

Names and Identifiers

• Canonical Smiles: CCOCc1cnc(nc1Oc1nc2c(cc1)c1c(cc2)sc2c1NC[C@H](NC2=O)C)Cl
• InChIKey: PYOQIOLRFIRRSO-LLVKDONJSA-N
• INCHI: 1S/C22H20ClN5O3S/c1-3-30-10-12-9-25-22(23)28-21(12)31-16-7-4-13-14(27-16)5-6-15-17(13)18-19(32-15)20(29)26-11(2)8-24-18/h4-7,9,11,24H,3,8,10H2,1-2H3,(H,26,29)/t11-/m1/s1
• Isomeric SMILES: CCOCC1=CN=C(N=C1OC2=NC3=C(C=C2)C4=C(C=C3)SC5=C4NC[C@H](NC5=O)C)Cl
• PubChem CID: 118936948

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolones and derivatives
• Alternative Parents: Thienodiazepines 1-benzothiophenes Secondary alkylarylamines Methylpyridines 2-halopyrimidines 2-halopyridines 1,4-diazepines N-acyl amines Benzenoids Vinylogous amides Thiophenes Heteroaromatic compounds Thioenol ethers Lactams Amino acids and derivatives Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Dialkylamines Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinolone - Thieno-para-diazepine - 1-benzothiophene - Benzothiophene - 2-halopyridine - 2-halopyrimidine - Methylpyridine - Secondary aliphatic/aromatic amine - Halopyrimidine - Para-diazepine - Benzenoid - Pyrimidine - Pyridine - N-acyl-amine - Heteroaromatic compound - Vinylogous amide - Thiophene - Thioenolether - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Secondary amine - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone 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)

MAPKAPK2 Tchem MAP kinase-activated protein kinase 2 (0 Activities)

Discover Target: MAPKAPK2

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

Chemical and Physical Properties

• Molecular Weight: 469.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 469.098 Da
• Monoisotopic Mass: 469.098 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 677.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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