ML1000   Click here for help

GtoPdb Ligand ID: 11508

Compound class: Synthetic organic
Comment: ML1000 is a representative of a new class (chemical scaffold) of coronavirus main protease (Mpro) inhibitors [1]. Structurally it is derived from the ketoamide inhibitor boceprevir with a γ-lactamyl group in place of the P1 cyclobutanyl group.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 159.93
Molecular weight 547.34
XLogP 1.8
No. Lipinski's rules broken 1
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Canonical SMILES O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C(=O)C(=O)N)C[C@@H]1CCOC1=C)C2(C)C
Isomeric SMILES O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C(=O)C(=O)N)C[C@@H]1CCOC1=C)C2(C)C
InChI InChI=1S/C28H45N5O6/c1-14-15(10-11-39-14)12-17(20(34)22(29)35)30-23(36)19-18-16(28(18,8)9)13-33(19)24(37)21(26(2,3)4)31-25(38)32-27(5,6)7/h15-19,21H,1,10-13H2,2-9H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t15-,16-,17+,18-,19-,21+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 441604880
PubChem CID 155925840
Search Google for chemical match using the InChIKey GLLOOYDKCPXZBT-WCDFTICCSA-N
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UniChem Compound Search for chemical match using the InChIKey GLLOOYDKCPXZBT-WCDFTICCSA-N
UniChem Connectivity Search for chemical match using the InChIKey GLLOOYDKCPXZBT-WCDFTICCSA-N