iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 450

Identifiers

  • Canonical SMILES: 
    CCCC[C@H]1CN(CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12)C(=O)c1ccccc1
  • InChi: 
    InChI=1S/C25H26FN3O3/c1-2-3-10-18-16-28(24(31)17-8-5-4-6-9-17)13-14-29(18)25(32)23(30)19-15-27-21-12-7-11-20(26)22(19)21/h4-9,11-12,15,18,27H,2-3,10,13-14,16H2,1H3/t18-/m0/s1
  • InChiKey: 
    OCOGLIXGSRGDAK-SFHVURJKSA-N

External links


168318211

External search

Bibliography (1)

Publication Name
Wang T, Kadow JF, Zhang Z, Yin Z, Gao Q, Wu D, Parker DD, Yang Z, Zadjura L, Robinson BA, Gong YF, Spicer TP, Blair WS, Shi PY, Yamanaka G, Lin PF, Meanwell NA. . Inhibitors of HIV-1 attachment. Part 4: A study of the effect of piperazine substitution patterns on antiviral potency in the context of indole-based derivatives. Bioorganic & medicinal chemistry letters. 6i

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CD4 / gp120 6.07 HIV infectious disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 435.20 g/mol
HBA 6
HBD 1
HBA + HBD 7
AlogP 4.13
TPSA 73.48
RB 6
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 0 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19664921 6i ENV
P04578
Cellular assay cell-based screening assay pKd (dissociation constant, -log10) 6.07
Ta Structure Name Drugbank ID
0.6948 Talmapimod DB05412
0.6547 LY-517717 DB05713
0.6391 Indoramin DB08950
0.6351 LTX-315 DB12748
0.6267 TC-6987 DB14854
0.6133 Gramicidin D DB00027
0.6115 Omiganan DB06610
0.5897 Ilomastat DB02255
0.5875 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID DB08493
0.5875 Somatoprim DB12777
0.5855 Macimorelin DB13074
0.5854 Anamorelin DB06645
0.5838 N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE DB08489
0.5776 BQ-123 DB12054
0.5732 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724