compound 36 [PMID: 21958547]   Click here for help

GtoPdb Ligand ID: 9391

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 36 is a selective and irreversible small molecule inhibitor of Bruton's tyrosine kinase (BTK) [1]. The compound is being studied for potential to treat rheumatoid arthritis, having been assessed as effective in preclinical models of the disease.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.76
Molecular weight 438.25
XLogP 3.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CC=CC(=O)N(C1CC2C(CC1F)N=C(c1n2cnc1)Nc1ccccc1C)C)C
Isomeric SMILES CN(C/C=C/C(=O)N(C1CC2C(CC1F)N=C(c1n2cnc1)Nc1ccccc1C)C)C
InChI InChI=1S/C24H31FN6O/c1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h5-10,14-15,17,19-21H,11-13H2,1-4H3,(H,27,28)/b10-7+
InChI Key KJDBCEWMSRFWQY-JXMROGBWSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 328083493
PubChem CID 124037381
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