GDI-036   Click here for help

GtoPdb Ligand ID: 12591

Compound class: Synthetic organic
Comment: GDI-036 is claimed as a small molecule inhibitor of coronavirus' Mpro in patent WO2023011443 [1].
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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 114.66
Molecular weight 475.58
XLogP 1.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C3=CN=CC4=C3C=CC=C4)C2(C)C)C(C)(C)C
Isomeric SMILES CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C3=C4C=CC=CC4=CN=C3)C2(C)C)C(C)(C)C
InChI InChI=1S/C27H33N5O3/c1-15(33)30-23(26(2,3)4)25(35)32-14-19-21(27(19,5)6)22(32)24(34)31-20(11-28)18-13-29-12-16-9-7-8-10-17(16)18/h7-10,12-13,19-23H,14H2,1-6H3,(H,30,33)(H,31,34)/t19-,20+,21-,22-,23+/m0/s1
InChI Key FZOWFRRDCZIGIW-MFKCLSPESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2S,5S)-N-[(S)-cyano(isoquinolin-4-yl)methyl]-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 479821381
PubChem CID 167993661
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UniChem Compound Search for chemical match using the InChIKey FZOWFRRDCZIGIW-MFKCLSPESA-N
UniChem Connectivity Search for chemical match using the InChIKey FZOWFRRDCZIGIW-MFKCLSPESA-N