Details of the Drug

General Information of Drug (ID: DMX9AGF)

Drug Name
GRL0617
Synonyms
5-Amino-2-Methyl-N-[(1r)-1-Naphthalen-1-Ylethyl]benzamide; GRL-0617; 5-Amino-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]benzamide; 5-Amino-2-methyl-N-[(R)-1-(1-naphthyl)ethyl]benzamide; 5-Amino-2-methyl-N-(1R-naphthalen-1-yl-ethyl)-benzamide; CHEMBL549695; SCHEMBL1319181; BDBM31524; GTPL11078; CHEBI:167176; 5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide; EX-A4032; GRL 0617; s6845; ZINC43012570; AKOS015840255; AKOS015924263; DB08656; compound 25 [PMID: 19645480]; NCGC00188640-01; Naphthalene and Benzamide Derivative, 25; HY-117043; CS-0063568; Q27097846
Indication
Disease Entry ICD 11 Status REF
Coronavirus infection 1D92 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 304.4
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H20N2O
IUPAC Name
5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
Canonical SMILES
CC1=C(C=C(C=C1)N)C(=O)N[C@H](C)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKey
UVERBUNNCOKGNZ-CQSZACIVSA-N
Cross-matching ID
PubChem CID
24941262
ChEBI ID
CHEBI:167176
DrugBank ID
DB08656
TTD ID
D5I3MF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
COVID-19 papain-like proteinase (PL-PRO) TTNHMO8 R1AB_SARS2 (819-2763) Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Coronaviruses - drug discovery and therapeutic options. Nat Rev Drug Discov. 2016 May;15(5):327-47.
2 Crystal structure of SARS-CoV-2 papain-like protease. Acta Pharm Sin B. 2021 Jan;11(1):237-245.