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NIH-12848 - 10mM in DMSO, high purity , CAS No.959551-10-1
Basic Description
Synonyms
NIH 12848 | NIH12848
Specifications & Purity
10mM in DMSO
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.
Product Description
Information
NIH-12848 is a specificPI5P4Kγinhibitor with an IC50 of approximately 1 μM but does not inhibit the α and β PI5P4K isoforms at concentrations up to 100 μM.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Benzodiazines
Intermediate Tree Nodes
Quinazolines
Direct Parent
Quinazolinamines
Alternative Parents
Trifluoromethylbenzenes Aminopyrimidines and derivatives Imidolactams Thiophenes Heteroaromatic compounds Azacyclic compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinazolinamine - Trifluoromethylbenzene - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Thiophene - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
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)
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
N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
INCHI
InChI=1S/C20H14F3N3S/c21-20(22,23)16-9-3-1-7-14(16)19-25-17-10-4-2-8-15(17)18(26-19)24-12-13-6-5-11-27-13/h1-11H,12H2,(H,24,25,26)
InChIKey
QBDAEJRHUCSSPR-UHFFFAOYSA-N
Smiles
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4)C(F)(F)F
Isomeric SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4)C(F)(F)F
Molecular Weight
385.4
Reaxy-Rn
27050553
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27050553&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
385.400 g/mol
XLogP3
5.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
4
Exact Mass
385.086 Da
Monoisotopic Mass
385.086 Da
Topological Polar Surface Area
66.100 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
490.000
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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