Evobrutinib (M-2951) - Moligand™, ≥98% , Tyrosine-protein kinase BTK inhibitor, CAS No.1415823-73-2, Tyrosine-protein kinase BTK inhibitor

CAS: 1415823-73-2 Cat. No.: E414173 Molecular Weight: 429.51 EC Number: 853-472-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

DB15170 | EX-A2691 | 1-(4-(((6-Amino-5-(4-phenoxyphenyl)-4-pyrimidinyl)amino)methyl)-1-piperidinyl)-2-propen-1-one | BCP28995 | SCHEMBL14165673 | GTPL9752 | 1-[4-[[[6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl]amino]methyl]-1-piperidinyl]-2-propen-1-one | EV

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Evobrutinib (M-2951) Evobrutinib (M-2951, MSC-2364447C) is a highly selective BTK inhibitor with an IC50 of 37.9 nM. It has potential anti-neoplastic activity.

Targets

BTK (Cell-free assay) 37.9 nM

In vitro

Evobrutinib can inhibit the activity of BTK and prevent the activation of the BCR signaling pathway. It is metabolized via hydroxylation, hydrolysis, O-dealkylation, glucuronidation, and GSH conjugation.

Specifications

Synonyms

DB15170 | EX-A2691 | 1-(4-(((6-Amino-5-(4-phenoxyphenyl)-4-pyrimidinyl)amino)methyl)-1-piperidinyl)-2-propen-1-one | BCP28995 | SCHEMBL14165673 | GTPL9752 | 1-[4-[[[6-amino-5-(4-phenoxyphenyl)-4-pyrimidinyl]amino]methyl]-1-piperidinyl]-2-propen-1-one | EV

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Evobrutinib (M-2951, MSC-2364447C) is a highly selective BTK inhibitor with an IC50 of 37.9 nM. It has potential anti-neoplastic activity.

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

Tyrosine-protein kinase BTK inhibitor

Purity

≥98%

Product Properties

• ALogP: 4.2

Names and Identifiers

• Pubchem Sid: 488202256
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202256
• Canonical Smiles: C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N
• IUPAC Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
• InChIKey: QUIWHXQETADMGN-UHFFFAOYSA-N
• INCHI: 1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
• Isomeric SMILES: C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N
• Molecular Weight: 429.51
• Reaxy-Rn: 23237697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23237697&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpyrimidines Diarylethers N-acylpiperidines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Imidolactams Acrylic acids and derivatives Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Primary amines Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - 5-phenylpyrimidine - Diaryl ether - N-acyl-piperidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Piperidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Acrylic acid or derivatives - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Amine - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Associated Targets(Human)

TEC Tchem Tyrosine-protein kinase Tec (1 Activities)

Discover Target: TEC

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

BTK Tclin Tyrosine-protein kinase BTK (3 Activities)

Discover Target: BTK

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

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

TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)

Discover Target: TXK

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

LTK Tclin Leukocyte tyrosine kinase receptor (1542 Activities)

Discover Target: LTK

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

CD69 Tchem Early activation antigen CD69 (107 Activities)

Discover Target: CD69

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

GP6 Tchem Platelet glycoprotein VI (GPVI) (64 Activities)

Discover Target: GP6

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

TMD8 (415 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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
• Molecular Weight: 429.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 429.216 Da
• Monoisotopic Mass: 429.216 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 595.000
• 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