ELSUBRUTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 1487U1Q3IQ

Structure

InChI Key UNHZLHSLZZWMNP-LLVKDONJSA-N
Smiles C=CC(=O)N1CCC[C@@H](c2ccc(C(N)=O)c3[nH]ccc23)C1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N3O2
Molecular Weight 297.36
AlogP 2.16
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 79.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase BTK inhibitor INHIBITOR Other PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 33 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 33 - - -

Target Conservation

Protein: Tyrosine-protein kinase BTK
Description: Tyrosine-protein kinase BTK
Organism : Homo sapiens
Q06187 ENSG00000010671

Cross References

Resources Reference
ChEMBL CHEMBL4594348
FDA SRS 1487U1Q3IQ
Guide to Pharmacology 10464
PubChem 117773770
SureChEMBL SCHEMBL16337209
ZINC ZINC000220885814
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