EGFR-IN-8 - Moligand™, ≥98% , CAS No.2407957-87-1

CAS: 2407957-87-1 Cat. No.: E648596 Formule: C₃₂H₂₃ClF₃N₇O₄ Poids moléculaire: 662.02 PubChem CID: 139035057

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

N-(3-Chloro-4-(5-(3-(3-(4-(cyclopropanecarboxamido)-3-(trifluoromethyl)phenyl)ureido)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)nicotinamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

EGFR-IN-8 is a dual EGFR and c-Met inhibitor, compound 48. EGFR-IN-8 can be a promising candidate for further development to target EGFR TKI-resistant NSCLC

Spécifications

Synonymes

N-(3-Chloro-4-(5-(3-(3-(4-(cyclopropanecarboxamido)-3-(trifluoromethyl)phenyl)ureido)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)nicotinamide

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

EGFR-IN-8 is a dual EGFR and c-Met inhibitor, compound 48. EGFR-IN-8 can be a promising candidate for further development to target EGFR TKI-resistant NSCLC.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1CC1C(=O)NC2=C(C=C(C=C2)NC(=O)NC3=CC=CC(=C3)C4=NC(=NO4)C5=C(C=C(C=C5)NC(=O)C6=CN=CC=C6)Cl)C(F)(F)F

IUPAC Name

N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

InChIKey

IIUNSVLRVWGJRM-UHFFFAOYSA-N

INCHI

1S/C32H23ClF3N7O4/c33-25-15-22(38-29(45)19-4-2-12-37-16-19)8-10-23(25)27-42-30(47-43-27)18-3-1-5-20(13-18)39-31(46)40-21-9-11-26(24(14-21)32(34,35)36)41-28(44)17-6-7-17/h1-5,8-17H,6-7H2,(H,38,45)(H,41,44)(H2,39,40,46)

Isomères SMILES

C1CC1C(=O)NC2=C(C=C(C=C2)NC(=O)NC3=CC=CC(=C3)C4=NC(=NO4)C5=C(C=C(C=C5)NC(=O)C6=CN=CC=C6)Cl)C(F)(F)F

PubChem CID

139035057

Poids moléculaire

662.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenyloxadiazoles Trifluoromethylbenzenes N-phenylureas Nicotinamides N-arylamides Chlorobenzenes Fatty amides Cyclopropanecarboxylic acids and derivatives Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenyl-1,2,4-oxadiazole - Trifluoromethylbenzene - N-phenylurea - Pyridine carboxylic acid or derivatives - Nicotinamide - N-arylamide - Halobenzene - Chlorobenzene - Fatty acyl - Pyridine - Fatty amide - Cyclopropanecarboxylic acid or derivatives - Heteroaromatic compound - Oxadiazole - Azole - 1,2,4-oxadiazole - Carbonic acid derivative - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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

Cibles associées (humaines)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

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

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

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

NCI-H1975 (4994 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

PC-9 (1037 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 8.33 mg/mL (12.58 mM; Need ultrasonic)
• Poids moléculaire: 662.000 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 661.145 Da
• Monoisotopic Mass: 661.145 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1120.000
• 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