Details of the Drug

General Information of Drug (ID: DML09OS)

Drug Name
GRL-0667
Synonyms BDBM50007789; CHEMBL1173044; GRM; Q27460878; SCHEMBL7938638
Indication
Disease Entry ICD 11 Status REF
Severe acute respiratory syndrome (SARS) 1D65 Investigative [1]
Therapeutic Class
Antiviral Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C26H28N2O3
IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
Canonical SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1
InChIKey
IVXBCFLWMPMSAP-GOSISDBHSA-N
Cross-matching ID
PubChem CID
46174170
ChEBI ID
CHEMBL149790
TTD ID
D0B0RZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
SARS-CoV papain-like proteinase (PL-PRO) TTRGHB2 R1AB_CVHSA (819-2740) Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Severe acute respiratory syndrome coronavirus papain-like novel protease inhibitors: design, synthesis, protein-ligand X-ray structure and biologic... J Med Chem. 2010 Jul 8;53(13):4968-79.