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HTH 01-015 - 10mM in DMSO, high purity , CAS No.1613724-42-7, Inhibitor of NUAK family kinase 1
Potent and selective NUAK1 inhibitor
Basic Description
Synonyms
5,13-Dihydro-4,5,13-trimethyl-2-[[1-(4-piperidinyl)-1H-pyrazol-4-yl]amino]-6H-naphtho[2,3-e]pyrimido[5,4-b][1,4]diazepin-6-one
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
Potent and selective NUAK1 inhibitor (IC50= 100 nM). Exhibits no significant inhibition against a panel of 139 kinases, including ten AMPK family members. Inhibits NUAK1-mediated MYPT1 phosphorylation. Also inhibits cell proliferation in U2OS cellsin vitr
Storage Temp
Store at -80°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 NUAK family kinase 1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Amines
Intermediate Tree Nodes
Tertiary amines - Tertiary alkylarylamines
Direct Parent
Alkyldiarylamines
Alternative Parents
Pyrimidodiazepines 1,4-benzodiazepines Naphthalenes 1,4-diazepines Aminopyrimidines and derivatives Piperidines Imidolactams Vinylogous amides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Amino acids and derivatives Lactams Azacyclic compounds Dialkylamines Organic oxides Organooxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Alkyldiarylamine - Pyrimidodiazepine - Benzodiazepine - 1,4-benzodiazepine - Naphthalene - Para-diazepine - Aminopyrimidine - Piperidine - Pyrimidine - Benzenoid - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrazole - Vinylogous amide - Azole - Carboxamide group - Lactam - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2,7,9-trimethyl-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]-2,4,6,9-tetrazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one
INCHI
InChI=1S/C26H28N8O/c1-16-23-24(31-26(29-16)30-19-14-28-34(15-19)20-8-10-27-11-9-20)32(2)22-13-18-7-5-4-6-17(18)12-21(22)25(35)33(23)3/h4-7,12-15,20,27H,8-11H2,1-3H3,(H,29,30,31)
InChIKey
CHSDJDLAKKAWCI-UHFFFAOYSA-N
Smiles
CC1=C2C(=NC(=N1)NC3=CN(N=C3)C4CCNCC4)N(C5=CC6=CC=CC=C6C=C5C(=O)N2C)C
Isomeric SMILES
CC1=C2C(=NC(=N1)NC3=CN(N=C3)C4CCNCC4)N(C5=CC6=CC=CC=C6C=C5C(=O)N2C)C
Molecular Weight
468.55
Reaxy-Rn
29063775
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29063775&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
468.600 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
468.239 Da
Monoisotopic Mass
468.239 Da
Topological Polar Surface Area
91.200 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
762.000
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
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