MM3122   Click here for help

GtoPdb Ligand ID: 11533

Synonyms: Ac-GQFR-kbt | compound 4 [Mahoney et al, 2021] [1] | MM-3122
Compound class: Synthetic organic
Comment: MM3122 is aTMPRSS2 inhibitor belonging to a novel chemotype [1] (this reference is a bioRxiv preprint). It inhibits entry of SARS-CoV-2 and MERS-CoV in vitro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 15
Hydrogen bond donors 8
Rotatable bonds 23
Topological polar surface area 279.59
Molecular weight 665.27
XLogP -0.2
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C)CCC(=O)N)Cc1ccccc1
Isomeric SMILES NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C)CCC(=O)N)Cc1ccccc1
InChI InChI=1S/C31H39N9O6S/c1-18(41)36-17-26(43)37-22(13-14-25(32)42)28(45)39-23(16-19-8-3-2-4-9-19)29(46)38-21(11-7-15-35-31(33)34)27(44)30-40-20-10-5-6-12-24(20)47-30/h2-6,8-10,12,21-23H,7,11,13-17H2,1H3,(H2,32,42)(H,36,41)(H,37,43)(H,38,46)(H,39,45)(H4,33,34,35)/t21-,22-,23-/m0/s1
InChI Key ZEPMYXYJCBQSLH-VABKMULXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-N-[(1S)-1-{[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}-2-phenylethyl]-2-(2-acetamidoacetamido)pentanediamide
Synonyms Click here for help
Ac-GQFR-kbt | compound 4 [Mahoney et al, 2021] [1] | MM-3122
Database Links Click here for help
GtoPdb PubChem SID 441604905
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