iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2004

Identifiers

  • Canonical SMILES: 
    COc1ccccc1-c1nnn(C)c1C(=O)N1CCN(CC1)c1ccc(cc1Cl)N(=O)=O
  • IUPAC name: 
    1-(2-chloro-4-nitrophenyl)-4-[4-(2-methoxyphenyl)-1-methyl-1H-1,2,3-triazole-5-carbonyl]piperazine
  • InChi: 
    InChI=1S/C21H21ClN6O4/c1-25-20(19(23-24-25)15-5-3-4-6-18(15)32-2)21(29)27-11-9-26(10-12-27)17-8-7-14(28(30)31)13-16(17)22/h3-8,13H,9-12H2,1-2H3
  • InChiKey: 
    AKYFFCZJOVDFGF-UHFFFAOYSA-N

External links


56949089

External search

Bibliography (1)

Publication Name
Gerritz S. W., Cianci C., Kim S., Pearce B. C., Deminie C., Discotto L., McAuliffe B., Minassian B. F., Shi S., Zhu S., Zhai W., Pendri A., Li G., Poss M. A., Edavettal S., McDonnell P. A., Lewis H. A., Maskos K., Mortl M., Kiefersauer R., Steinbacher S., Baldwin E. T., Metzler W., Bryson J., Healy M. D., Philip T., Zoeckler M., Schartman R., Sinz M., Leyva-Grado V. H., Hoffmann H.-H., Langley D. R., Meanwell N. A., Krystal M.. . Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers Proceedings of the National Academy of Sciences. 5

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 3 2 0

Targets

PPI family Best activity Diseases MMoA
Influenza NP 7.40 influenza Stabilization
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 456.13 g/mol
HBA 10
HBD 0
HBA + HBD 10
AlogP 3.40
TPSA 109.31
RB 5
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 3 2 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1073/pnas.1107906108 5 Q1K9H2
Q1K9H2
Cellular assay Antiviral H1N1 A/WSN/33 MDBK pEC50 (half maximal effective concentration, -log10) 7.15
10.1073/pnas.1107906108 5 Q1K9H2
Q1K9H2
Cellular assay Antiviral H1N1 A/Solomon Islands/3/2006 MDBK pEC50 (half maximal effective concentration, -log10) 4.92
10.1073/pnas.1107906108 5 Q1K9H2
Q1K9H2
Cellular assay Antiviral H5N1 A/Gull_PA/4175/83 MDBK pEC50 (half maximal effective concentration, -log10) 7.40
10.1073/pnas.1107906108 5 Q1K9H2
Q1K9H2
Biochemical assay H1N1 A/WSN polymerase pIC50 (half maximal inhibitory concentration, -log10) 6.05
PK data
Bibliography Name Assay name Administration mode Dose (mg/kg) Dose interval (hours) Tolerated AUC Clearance Cmax Oral bioavailability T1/2 (min) Tmax (min) Volume distribution (Vd)
10.1073/pnas.1107906108 5 Mouse PK IP 10mg/kg IP 10.00 None yes yes no yes None None None no
10.1073/pnas.1107906108 5 Mouse PK IP 50mg/kg IP 50.00 None yes yes no yes None None None no
Ta Structure Name Drugbank ID
0.4201 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE DB07495
0.4151 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB06956
0.4089 Radezolid DB12339
0.3946 PF-06815345 DB14862
0.3822 Niclosamide DB06803
0.3814 N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE DB04588
0.3783 JNJ-54175446 DB15358
0.3692 Danusertib DB11778
0.3684 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE DB08674
0.3659 Tradipitant DB12580
0.3632 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE DB07006
0.3592 Pf-04531083 DB12468
0.3578 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL DB07213
0.3565 Vesnarinone DB12082
0.3562 SLx-4090 DB05678