NUDT7-COV-1   Click here for help

GtoPdb Ligand ID: 10384

Compound class: Synthetic organic
Comment: NUDT7-COV-1 is a covalent inhibitor of the pyrophosphatase NUDT7 [1]. It was discovered using a combination of electrophile fragment screening and high-throughput crystallography. We show the structure without specified stereochemistry to represent the racemic mixture, but the co-crystal structure reveals that the S-enantiomer is the active species.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 49.41
Molecular weight 390.09
XLogP 3.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ClCC(=O)N1CCCC1c1cccc(c1)CC(=O)Nc1cccc(c1)Cl
Isomeric SMILES ClCC(=O)N1CCCC1c1cccc(c1)CC(=O)Nc1cccc(c1)Cl
InChI InChI=1S/C20H20Cl2N2O2/c21-13-20(26)24-9-3-8-18(24)15-5-1-4-14(10-15)11-19(25)23-17-7-2-6-16(22)12-17/h1-2,4-7,10,12,18H,3,8-9,11,13H2,(H,23,25)
InChI Key ZJGDVCKAHPNDQT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-{3-[1-(2-chloroacetyl)pyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
Database Links Click here for help
GtoPdb PubChem SID 384403663
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