BAY 61-3606 - Moligand™ , Inhibitor of component of inhibitor of nuclear factor kappa B kinase complex;Inhibitor of mitogen-activated protein kinase kinase kinase kinase 2;Inhibitor of spleen associated tyrosine kinase, CAS No.B607948, Inhibitor of component of inhibitor of nuclear factor kappa B kinase complex;Inhibitor of mitogen-activated protein kinase kinase kinase kinase 2;Inhibitor of spleen associated tyrosine kinase

CAS: B607948 Cat. No.: B607948 PubChem CID: 10200390

GRADE & PURITY Moligand™

Synonyms

Kinome_3125 | BAY-61-360 | UNII-61G8S0H9KX | BAY 61-3606 free base | CCG-102604 | AT32059 | BAY-61-3606 free base | DTXSID101017352 | HMS3295M09 | NCGC00346945-06 | AC-29888 | J-507625 | NCGC00346945-01 | 2-hydroxy-isonicotinic acid methyl ester | Syk inh

Storage

Room temperature

Specifications

Synonyms

Kinome_3125 | BAY-61-360 | UNII-61G8S0H9KX | BAY 61-3606 free base | CCG-102604 | AT32059 | BAY-61-3606 free base | DTXSID101017352 | HMS3295M09 | NCGC00346945-06 | AC-29888 | J-507625 | NCGC00346945-01 | 2-hydroxy-isonicotinic acid methyl ester | Syk inh

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of component of inhibitor of nuclear factor kappa B kinase complex;Inhibitor of mitogen-activated protein kinase kinase kinase kinase 2;Inhibitor of spleen associated tyrosine kinase

Names and Identifiers

• Canonical Smiles: COc1cc(ccc1OC)c1nc(Nc2ncccc2C(=O)N)n2c(c1)ncc2
• InChIKey: JWQOJVOKBAAAAR-UHFFFAOYSA-N
• INCHI: 1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
• Isomeric SMILES: COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC
• PubChem CID: 10200390

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Dimethoxybenzenes Imidazopyrimidines Nicotinamides Anisoles Phenoxy compounds Alkyl aryl ethers Aminopyrimidines and derivatives Aminopyridines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Vinylogous amides Primary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Dimethoxybenzene - O-dimethoxybenzene - Imidazopyrimidine - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Anisole - Methoxybenzene - Phenol ether - Phenoxy compound - Aminopyridine - Aminopyrimidine - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Imidolactam - Benzenoid - Pyridine - Vinylogous amide - Heteroaromatic compound - Azole - Imidazole - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Carboxylic acid derivative - Ether - Azacycle - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

CDC7 Tchem Cell division cycle 7-related protein kinase (1 Activities)

Discover Target: CDC7

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

CHUK Tchem Inhibitor of nuclear factor kappa-B kinase subunit alpha (1 Activities)

Discover Target: CHUK

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

SYK Tclin Tyrosine-protein kinase SYK (3 Activities)

Discover Target: SYK

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

MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2 Activities)

Discover Target: MAP4K2

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

NEK4 Tchem Serine/threonine-protein kinase Nek4 (1 Activities)

Discover Target: NEK4

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

CLK4 Tchem Dual specificity protein kinase CLK4 (1 Activities)

Discover Target: CLK4

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

GSK3B Tclin Glycogen synthase kinase-3 beta (1 Activities)

Discover Target: GSK3B

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

Chemical and Physical Properties

• Molecular Weight: 390.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 390.144 Da
• Monoisotopic Mass: 390.144 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 566.000
• 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