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Branebrutinib (BMS-986195) - 99%, high purity , CAS No.1912445-55-6, Inhibitor of Bruton tyrosine kinase

COA COA
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Item Number
B414208
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B414208-5mg
5mg
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$149.90
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B414208-25mg
25mg
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$373.90
B414208-50mg
50mg
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100mg
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BTK Inhibitors

View related series
Bruton tyrosine kinase Inhibitor (51) Btk (87) Non-receptor Tyrosine Kinase (643) Protein Tyrosine Kinase/RTK (1314)

Basic Description

Synonyms 4-((3S)-3-(2-Butynoylamino)-1-piperidinyl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide | 4-((3S)-3-(2-BUTYNOYLAMINO)-1-PIPERIDINYL)-5-FLUORO-2,3-DIMETHYL-1HINDOLE-7-CARBOXAMIDE | (S)-4-(3-(2-BUTYNOYLAMINO)PIPERIDIN-1-YL)-5-FLUORO-2,3-DIMETHYL-1H-INDOLE-
Specifications & Purity Moligand™, ≥99%
Biochemical and Physiological Mechanisms Branebrutinib (BMS-986195) is a potent inhibitor of BTK with IC50 values of 0.1 nM, 0.9 nM, 1.5 nM, 5 nM for BTK, TEC, BMX, TXK, respectively.
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.
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Inhibitor of Bruton tyrosine kinase
Product Description

Information

Branebrutinib (BMS-986195) Branebrutinib (BMS-986195) is a potent inhibitor of BTK with IC50 values of 0.1 nM, 0.9 nM, 1.5 nM, 5 nM for BTK, TEC, BMX, TXK, respectively.


Targets

BTK (Cell-free assay); TEC (Cell-free assay); BMX (Cell-free assay); TXK (Cell-free assay) 0.1 nM; 0.9 nM ;1.5 nM; 5 nM


In vitro

In human whole blood assays, BMS-986195 potently inhibited BCR-stimulated expression of CD69 on B cells with an IC50 of 11 nM. BMS-986195 is highly selective, providing >5,000-fold selectivity for BTK over 240 kinases with only the 4 related Tec family kinases demonstrating less than 5000-fold selectivity (9 - 1,000-fold).


In vivo

In multi-species pharmacokinetic studies, the absolute oral bioavailability of BMS-986195 is 100% in mice, 74% in rats, 46% in cynomolgus monkeys, and 81% in dogs. The total body plasma clearance of BMS-986195 is low in all species. The steadystate volume of distribution observed is greater than the plasma volume but less than the total body water, indicative of extravascular distribution, in spite of the high protein binding (free fraction: 0.2-1.2%). Brain penetration is very low in mice, rats, and dogs (<5% of plasma concentration). Both the plasma T1/2 (i.v.) and Tmax (p.o.) values were short across species (0.46-4.3 h and 0.58-1.0 h, respectively）.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Indoles and derivatives
Subclass Indolecarboxylic acids and derivatives
Intermediate Tree Nodes Not available
Direct Parent Indolecarboxamides and derivatives
Alternative Parents Aminobenzamides  3-methylindoles  Dialkylarylamines  Substituted pyrroles  Piperidines  N-acyl amines  Aryl fluorides  Vinylogous amides  Heteroaromatic compounds  Secondary carboxylic acid amides  Primary carboxylic acid amides  Amino acids and derivatives  Azacyclic compounds  Organopnictogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Indolecarboxamide derivative - 3-methylindole - 3-alkylindole - Aminobenzoic acid or derivatives - Aminobenzamide - Indole - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Substituted pyrrole - Piperidine - N-acyl-amine - Aryl halide - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Pyrrole - Tertiary amine - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
External Descriptors Not available

Product Properties

ALogP 2.8

Associated Targets(Human)

TXK Tchem Tyrosine-protein kinase TXK (1 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
TEC Tchem Tyrosine-protein kinase Tec (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
BTK Tclin Tyrosine-protein kinase BTK (10 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
BMX Tchem Cytoplasmic tyrosine-protein kinase BMX (2 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
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)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)
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)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BMX Tchem Tyrosine-protein kinase BMX (1995 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BTK Tclin Tyrosine-protein kinase BTK (8973 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TXK Tchem Tyrosine-protein kinase TXK (1590 Activities)
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)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mus musculus (284745 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Cynomolgus monkey (4946 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide
INCHI InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1
InChIKey VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Smiles CC#CC(=O)NC1CCCN(C1)C2=C(C=C(C3=C2C(=C(N3)C)C)C(=O)N)F
Isomeric SMILES CC#CC(=O)N[C@H]1CCCN(C1)C2=C(C=C(C3=C2C(=C(N3)C)C)C(=O)N)F
Alternate CAS 1912445-55-6
PubChem CID 121293929
MeSH Entry Terms 4-((3S)-3-(2-Butynoylamino)-1-piperidinyl)-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide;BMS-986195;branebrutinib
Molecular Weight 370.42

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Solubility Solubility (25°C) In vitro DMSO: 74 mg/mL (199.77 mM); Ethanol: 38 mg/mL (102.58 mM); Water: Insoluble;
Molecular Weight 370.400 g/mol
XLogP3 2.800
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 3
Exact Mass 370.181 Da
Monoisotopic Mass 370.181 Da
Topological Polar Surface Area 91.200 Ų
Heavy Atom Count 27
Formal Charge 0
Complexity 657.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
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

Solution Calculators

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