zasocitinib   Click here for help

GtoPdb Ligand ID: 12155

Synonyms: compound I-908 [US20190256519A1] | NDI-034858 | NDI034858 | TAK-279 | TAK279
PDB Ligand 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]. The chemical structure is identical to that for the INN zasocitinib.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
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
International Nonproprietary Names Click here for help
INN number INN
12519 zasocitinib
Synonyms Click here for help
compound I-908 [US20190256519A1] | NDI-034858 | NDI034858 | TAK-279 | TAK279
Database Links Click here for help
BindingDB Ligand 424361
GtoPdb PubChem SID 472319277
PubChem CID 137441492
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UniChem Compound Search for chemical match using the InChIKey BWINBHTTZLVXGT-NVXWUHKLSA-N
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