CHMFL-BTK-11   Click here for help

GtoPdb Ligand ID: 9516

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CHMFL-BTK-11 exerts its inhibitory efficacy through a covalent bond with BTK Cys481. Should be a pharmacological tool for BTK mediated signaling in rheumatoid arthritis [1].
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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 5
Topological polar surface area 79.6
Molecular weight 423.17
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)Nc1cc(ccc1C)N1C(=O)CCc2c1c1cc(ccc1nc2)n1cccn1
Isomeric SMILES C=CC(=O)Nc1cc(ccc1C)N1C(=O)CCc2c1c1cc(ccc1nc2)n1cccn1
InChI InChI=1S/C25H21N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-5,7-9,11-15H,1,6,10H2,2H3,(H,28,31)
InChI Key AANOKQLITQDWQD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-1-yl)-1H,2H,3H,4H-benzo[h]1,6-naphthyridin-1-yl]phenyl}prop-2-enamide
Database Links Click here for help
GtoPdb PubChem SID 336446903
PubChem CID 126970680
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