NDI-034858   Click here for help

GtoPdb Ligand ID: 12155

Synonyms: compound I-908 [US20190256519A1] | NDI034858
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: NDI-034858 is an orally bioavailable TYK2-selective inhibitor. Its chemical structure was revealed during the first disclosures session at the 2022 ACS meeting in Chicago. NDI-034858 is one of the compounds (I-908) claimed in patent US20190256519A1 [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 126.95
Molecular weight 460.2
XLogP 2.78
No. Lipinski's rules broken 0
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Canonical SMILES CO[C@@H]1CC[C@H]1NC(=O)c1cnn2c1nc(Nc1cccn(c1=O)c1ccccn1)cc2NC
Isomeric SMILES CNc1cc(nc2c(cnn12)C(=O)N[C@@H]1CC[C@H]1OC)Nc1cccn(c1=O)c1ccccn1
InChI InChI=1S/C23H24N8O3/c1-24-20-12-18(27-16-6-5-11-30(23(16)33)19-7-3-4-10-25-19)29-21-14(13-26-31(20)21)22(32)28-15-8-9-17(15)34-2/h3-7,10-13,15,17,24H,8-9H2,1-2H3,(H,27,29)(H,28,32)/t15-,17-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound I-908 [US20190256519A1] | NDI034858
Database Links Click here for help
BindingDB Ligand 424361
GtoPdb PubChem SID 472319277
PubChem CID 137441492
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