TAS05567   Click here for help

GtoPdb Ligand ID: 9941

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: TAS05567 is a selective spleen tyrosine kinase (Syk) inhibitor and potential therapeutic candidate for treating humoral immune-mediated inflammatory conditions such as autoimmune and allergic diseases [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 158.89
Molecular weight 439.24
XLogP 1.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC1COCCC1Nc1nnc(c(n1)Nc1cc(C)c2c(c1)cn(n2)C(C)(C)C)C(=O)N
Isomeric SMILES N[C@H]1COCC[C@H]1Nc1nnc(c(n1)Nc1cc(C)c2c(c1)cn(n2)C(C)(C)C)C(=O)N
InChI InChI=1S/C21H29N9O2/c1-11-7-13(8-12-9-30(21(2,3)4)29-16(11)12)24-19-17(18(23)31)27-28-20(26-19)25-15-5-6-32-10-14(15)22/h7-9,14-15H,5-6,10,22H2,1-4H3,(H2,23,31)(H2,24,25,26,28)/t14-,15+/m0/s1
InChI Key ATERGQQFFHVNOJ-LSDHHAIUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(3-aminooxan-4-yl)amino]-5-[(2-tert-butyl-7-methyl-2H-indazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 363894235
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