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CL-387785 - 97%, high purity , CAS No.194423-06-8
an irreversible inhibitor of EGF-receptor kinase activity
Basic Description
Synonyms
DTXSID401236539 | N-[4-[(3-Bromophenyl)amino]quinazolin-6-yl]but-2-ynamide | MFCD02179194 | N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamide | CL-38875 | 2-Butynamide,N-[4-[(3-bromophenyl)amino]-6-quinazolinyl]- | CL-387785(EKI785; WAY-EKI 785) |
Specifications & Purity
≥97%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
CL-387,785 irreversibly inhibits EGF-receptor (EGFR) kinase activity as well as EGF-stimulated autophosphorylation of tyrosine residues in the EGFR. CL-387,785 also blocks EGF-mediated growth in A431 cells. The compound inhibits proliferation of EGFR or c-ErbB2 expressing cells by covalently binding to the EGFR.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazanaphthalenes
Subclass
Benzodiazines
Intermediate Tree Nodes
Quinazolines
Direct Parent
Quinazolinamines
Alternative Parents
Aniline and substituted anilines N-arylamides Aminopyrimidines and derivatives Bromobenzenes Imidolactams Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Quinazolinamine - N-arylamide - Aniline or substituted anilines - Aminopyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organooxygen 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)
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
Pubchem Sid
488179724
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488179724
IUPAC Name
N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
INCHI
InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChIKey
BTYYWOYVBXILOJ-UHFFFAOYSA-N
Smiles
CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
Isomeric SMILES
CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
Molecular Weight
381.2
Reaxy-Rn
9076651
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9076651&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO
Sensitivity
Heat sensitive
Melt Point(°C)
276 °C
Molecular Weight
381.200 g/mol
XLogP3
4.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
380.027 Da
Monoisotopic Mass
380.027 Da
Topological Polar Surface Area
66.900 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
514.000
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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E2306528