tarloxotinib - Moligand™ , Epidermal growth factor receptor inhibitor, CAS No.1636938-13-0, Epidermal growth factor receptor inhibitor

CAS: 1636938-13-0 Cat. No.: T614334 Molecular Weight: 601.9 PubChem CID: 51038316

GRADE & PURITY Moligand™

Synonyms

TH-4000 | GTPL9409 | SCHEMBL19733352 | Tarloxotinib ion | Tarloxotinib cation | TARLOXOTINIB [WHO-DD] | UNII-H8768UL06V | 1636938-13-0 | Tarloxotinib | [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-me

Storage

Room temperature

Specifications

Synonyms

TH-4000 | GTPL9409 | SCHEMBL19733352 | Tarloxotinib ion | Tarloxotinib cation | TARLOXOTINIB [WHO-DD] | UNII-H8768UL06V | 1636938-13-0 | Tarloxotinib | [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3, 4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-me

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Epidermal growth factor receptor inhibitor

Product Properties

• ALogP: 3.3

Names and Identifiers

• Canonical Smiles: O=C(Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Br)Cl)/C=C/C[N+](Cc1n(C)cnc1[N+](=O)[O-])(C)C
• IUPAC Name: [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
• InChIKey: MUJMYVFVAWFUJL-SNAWJCMRSA-O
• INCHI: 1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+
• Isomeric SMILES: CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-]
• PubChem CID: 51038316
• Molecular Weight: 601.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridopyrimidines
      • Subclass Pyrido[3,4-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridopyrimidines
• Subclass: Pyrido[3,4-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrido[3,4-d]pyrimidines
• Alternative Parents: N-arylamides Nitroaromatic compounds Nitroimidazoles Aniline and substituted anilines Chlorobenzenes Aminopyrimidines and derivatives Aralkylamines Bromobenzenes Imidolactams N-substituted imidazoles Pyridines and derivatives Aryl bromides Aryl chlorides Heteroaromatic compounds Tetraalkylammonium salts Amino acids and derivatives Secondary carboxylic acid amides Secondary amines Organic oxoazanium compounds Azacyclic compounds Organobromides Organic oxides Organochlorides Organic salts Carbonyl compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrido[3,4-d]pyrimidine - Nitroimidazole - Nitroaromatic compound - N-arylamide - Aniline or substituted anilines - Aminopyrimidine - Halobenzene - Chlorobenzene - Bromobenzene - Aralkylamine - Aryl chloride - Imidolactam - Pyrimidine - Benzenoid - Pyridine - Aryl bromide - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Quaternary ammonium salt - Imidazole - Azole - Heteroaromatic compound - Tetraalkylammonium salt - Amino acid or derivatives - Organic nitro compound - Carboxamide group - Secondary carboxylic acid amide - C-nitro compound - Organic oxoazanium - Azacycle - Secondary amine - Carboxylic acid derivative - Organochloride - Organobromide - Organic nitrogen compound - Carbonyl group - Organic salt - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrido[3,4-d]pyrimidines. These are compounds containing the pyrido[3,4-d]pyrimidine ring system, which is a pyridopyrimidine isomer with three ring nitrogen atoms at the 1-, 3-, and 7- position.
• 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)

EGFR Tclin Epidermal growth factor receptor (0 Activities)

Discover Target: EGFR

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

Chemical and Physical Properties

• Molecular Weight: 601.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 600.087 Da
• Monoisotopic Mass: 600.087 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 1
• Complexity: 862.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1