BIIB068   Click here for help

GtoPdb Ligand ID: 11178

Synonyms: BIIB-068 | compound 1 [PMID: 32696648]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BIIB068 was designed as a novel, oral Bruton's tyrosine kinase (BTK) inhibitor and is intended for the treatment of autoimmune diseases [1]. Pharmacokinetics of BIIB068 in humans have been determined in a Phase 1 study following a single, ascending oral dose.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 97.2
Molecular weight 435.24
XLogP 2.73
No. Lipinski's rules broken 0
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Canonical SMILES CC(OC1CN(C1)C(=O)NCc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C)C
Isomeric SMILES CC(OC1CN(C1)C(=O)NCc1ccc(cc1C)c1ccnc(n1)Nc1cnn(c1)C)C
InChI InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
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Molecular structure representations generated using Open Babel