Mobocertinib (TAK788) - Moligand™, ≥97% , Inhibitor of epidermal growth factor receptor, CAS No.1847461-43-1, Inhibitor of epidermal growth factor receptor

CAS: 1847461-43-1 Cat. No.: M413646 Molecular Weight: 585.7 EC Number: 859-166-5

GRADE & PURITY Moligand™, ≥97%

Synonyms

Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate | s6813 | XYC46143 | MFCD32669806 | NCGC00016493-02 | propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-meth

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Mobocertinib (TAK788, AP32788), an investigational TKI, is a potent, selective preclinical inhibitor ofepidermal growth factor receptor (EGFR)andHER2mutations. Mobocertinib (TAK788) is an antineoplastic agent.

Targets

EGFR ; HER2

Specifications

Synonyms

Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate | s6813 | XYC46143 | MFCD32669806 | NCGC00016493-02 | propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-meth

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Mobocertinib (TAK788, AP32788), an investigational TKI, is a potent, selective preclinical inhibitor of epidermal growth factor receptor (EGFR) and HER2 mutations. Mobocertinib (TAK788) is an antineoplastic agent.

Storage

Store at -20°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 epidermal growth factor receptor

Purity

≥97%

Product Properties

• ALogP: 5.252
• hba_count: 6
• HBD Count: 2
• Rotatable Bond: 13

Names and Identifiers

• Pubchem Sid: 504772876
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772876
• Canonical Smiles: CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• InChIKey: AZSRSNUQCUDCGG-UHFFFAOYSA-N
• INCHI: 1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)
• Isomeric SMILES: CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
• Alternate CAS: 1847461-43-1
• MeSH Entry Terms: mobocertinib;propan-2-yl 2-(4-(2-(dimethylamino)ethyl-methylamino)-2-methoxy-5-(prop-2-enoylamino)anilino)-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate;TAK-788
• Molecular Weight: 585.7
• Reaxy-Rn: 29310566
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29310566&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Aminoanilides
• Alternative Parents: N-alkylindoles Pyrimidinecarboxylic acids Methoxyanilines Indoles Aminophenyl ethers Phenoxy compounds N-arylamides Methoxybenzenes Dialkylarylamines Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers N-methylpyrroles Heteroaromatic compounds Acrylic acids and derivatives Trialkylamines Secondary carboxylic acid amides Carboxylic acid esters Amino acids and derivatives Secondary amines Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2'-aminoanilide - N-alkylindole - Aminophenyl ether - Methoxyaniline - Pyrimidine-5-carboxylic acid or derivatives - Pyrimidine-5-carboxylic acid - Indole or derivatives - Indole - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Phenol ether - Anisole - Aminopyrimidine - Alkyl aryl ether - Substituted pyrrole - Pyrimidine - N-methylpyrrole - Acrylic acid or derivatives - Heteroaromatic compound - Pyrrole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the benzene ring.
• 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)

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)

Discover Target: ITK

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

BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)

Discover Target: BLK

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

ERBB4 Tclin Receptor protein-tyrosine kinase erbB-4 (2748 Activities)

Discover Target: ERBB4

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

BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)

Discover Target: BMX

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

A-431 (6446 Activities)

Explore this target

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

BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)

Discover Target: BTK

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

Associated Targets(non-human)

Tec Tyrosine-protein kinase TEC (25 Activities)

Discover Target: Tec

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

BaF3 (4657 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 9 mg/mL (15.36 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 9
• DMSO(mM) Max Solubility: 15.3662284445962
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 585.700 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 585.306 Da
• Monoisotopic Mass: 585.306 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 935.000
• 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