MELK-TI - Moligand™ , Inhibitor of calcium/calmodulin-dependent protein kinase II delta subunit;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of MAPK interacting serine/threonine kinase 2;Inhibitor of maternal embryonic leucine zipper kina, Inhibitor of calcium/calmodulin-dependent protein kinase II delta subunit;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of MAPK interacting serine/threonine kinase 2;Inhibitor of maternal embryonic leucine zipper kinase

CAS: M611784 Cat. No.: M611784 PubChem CID: 73442760

GRADE & PURITY Moligand™

Synonyms

compound 7

Storage

Room temperature

Specifications

Synonyms

compound 7

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of calcium/calmodulin-dependent protein kinase II delta subunit;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of MAPK interacting serine/threonine kinase 2;Inhibitor of maternal embryonic leucine zipper kinase

Names and Identifiers

• Canonical Smiles: COc1cc(ccc1C(=O)Nc1ccc2c(c1)CCNCC2)c1cn[nH]c1
• IUPAC Name: 2-methoxy-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
• InChIKey: GMZCYCKIXQZORP-UHFFFAOYSA-N
• INCHI: 1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CNN=C2)C(=O)NC3=CC4=C(CCNCC4)C=C3
• PubChem CID: 73442760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzazepines Benzamides Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Azepines Aralkylamines Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Phenylpyrazole - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Azepine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Organooxygen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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)

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (1 Activities)

Discover Target: FLT3

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

MELK Tchem Maternal embryonic leucine zipper kinase (1 Activities)

Discover Target: MELK

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

MKNK2 Tchem MAP kinase-interacting serine/threonine-protein kinase 2 (1 Activities)

Discover Target: MKNK2

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

CAMK2D Tchem Calcium/calmodulin-dependent protein kinase type II subunit delta (1 Activities)

Discover Target: CAMK2D

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

MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)

Discover Target: MYLK

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

PRKAA2 Tchem AMP-activated protein kinase, alpha-2 subunit (1328 Activities)

Discover Target: PRKAA2

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

PRKAA1 Tclin AMP-activated protein kinase, alpha-1 subunit (2493 Activities)

Discover Target: PRKAA1

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

CAMK2D Tchem CaM kinase II delta (2813 Activities)

Discover Target: CAMK2D

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

MKNK2 Tchem MAP kinase signal-integrating kinase 2 (3518 Activities)

Discover Target: MKNK2

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

MELK Tchem Maternal embryonic leucine zipper kinase (3491 Activities)

Discover Target: MELK

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

Associated Targets(non-human)

Camk2g CaM kinase II gamma (1 Activities)

Discover Target: Camk2g

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

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

• Molecular Weight: 362.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 362.174 Da
• Monoisotopic Mass: 362.174 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 503.000
• 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