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Elsubrutinib

CAT: 0804-HY-109143-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-109143-01Size:1 mg
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Description
Elsubrutinib (ABBV-105) is an orally active, potent, selective and irreversible Bruton's tyrosine kinase (BTK) inhibitor. The IC50 of Elsubrutinib for BTK catalytic domain is 0.18 μM. Elsubrutinib can be used for the research of inflammatory disease[1].
CAS Number
1643570-24-4
Product Name Alternative
ABBV-105
UNSPSC
12352005
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/elsubrutinib.html
Purity
98.0
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C([C@H]2CN(C(C=C)=O)CCC2)C3=C1NC=C3)N
Molecular Formula
C17H19N3O2
Molecular Weight
297.35
References & Citations
[1]Goess C, et al. ABBV-105, a selective and irreversible inhibitor of Bruton's tyrosine kinase, is efficacious in multiple preclinical models of inflammation [published correction appears in Mod Rheumatol. 2019 May;29 (3) :v]. Mod Rheumatol. 2019;29 (3) :510-522.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Elsubrutinib

Elsubrutinib is under investigation in clinical trial NCT04451772 (A Study of the Safety of Oral Elsubrutinib Capsules and Oral Upadacitinib Tablets Given Alone or in Combination (ABBV-599) for Adult Participants With Moderately to Severely Active Systemic Lupus Erythematosus to Assess Change in Disease State).

CAS Number1643570-24-4
PubChem CID117773770
IUPAC Name4-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1H-indole-7-carboxamide
Molecular FormulaC17H19N3O2
Molecular Weight297.35
XLogP1.6
Topological Polar Surface Area79.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity465
SMILES
C=CC(=O)N1CCC[C@H](C1)C2=C3C=CNC3=C(C=C2)C(=O)N
InChI
InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1
InChIKey
UNHZLHSLZZWMNP-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of Elsubrutinib
CAS: 1643570-24-4
CID: 117773770
Formula: C17H19N3O2
MW: 297.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight297.35
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass297.147726857
Monoisotopic Mass297.147726857
Topological Polar Surface Area79.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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