iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2408

Identifiers

  • Canonical SMILES: 
    C[C@@H](NC(=O)c1cc(NC(C)=O)ccc1C)c1cccc2ccccc12
  • IUPAC name: 
    5-acetamido-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
  • InChi: 
    InChI=1S/C22H22N2O2/c1-14-11-12-18(24-16(3)25)13-21(14)22(26)23-15(2)19-10-6-8-17-7-4-5-9-20(17)19/h4-13,15H,1-3H3,(H,23,26)(H,24,25)/t15-/m1/s1
  • InChiKey: 
    KGPYBLOBHQLIET-OAHLLOKOSA-N

External links


44235889
CHEMBL551592

External search

Bibliography (1)

Publication Name
Fu Ziyang, Huang Bin, Tang Jinle, Liu Shuyan, Liu Ming, Ye Yuxin, Liu Zhihong, Xiong Yuxian, Zhu Wenning, Cao Dan, Li Jihui, Niu Xiaogang, Zhou Huan, Zhao Yong Juan, Zhang Guoliang, Huang Hao. . The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery Nature Communications. Compound 6

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 0 0 0

Targets

PPI family Best activity Diseases MMoA
PLpro-SARS-CoV2 / ISG15 4.96 COVID-19 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 346.17 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP 3.93
TPSA 58.20
RB 4
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1038/s41467-020-20718-8 Compound 6 R1AB
P0DTD1 		ISG15
P05161 		Biochemical assay flurogenic peptide in vitro protease pIC50 (half maximal inhibitory concentration, -log10) 4.96
Ta Structure Name Drugbank ID
0.7973 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide DB08656
0.6800 CP1-1189 DB12311
0.6739 Indoprofen DB08951
0.6326 Indobufen DB12545
0.6224 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE DB07971
0.6170 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile DB07511
0.6055 6-[N-(1-Isopropyl-1,2,3,4-Tetrahydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine DB02705
0.5794 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione DB07507
0.5676 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine DB02551
0.5618 Amonafide DB05022
0.5612 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE DB08701
0.5610 Tacedinaline DB12291
0.5595 6-[N-(4-(Aminomethyl)Phenyl)Carbamyl]-2-Naphthalenecarboxamidine DB02398
0.5588 Tamibarotene DB04942
0.5556 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096