iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1658

Identifiers

  • Canonical SMILES: 
    COCCCNC(=O)Nc1sccc1C(O)=O
  • IUPAC name: 
    2-{[(3-methoxypropyl)carbamoyl]amino}thiophene-3-carboxylic acid
  • InChi: 
    InChI=1S/C10H14N2O4S/c1-16-5-2-4-11-10(15)12-8-7(9(13)14)3-6-17-8/h3,6H,2,4-5H2,1H3,(H,13,14)(H2,11,12,15)
  • InChiKey: 
    FSXGYVHBBBJVIA-UHFFFAOYSA-N

External links


55179435

External search

Bibliography (1)

Publication Name
Gautier B, Miteva MA, Goncalves V, Huguenot F, Coric P, Bouaziz S, Seijo B, Gaucher JF, Broutin I, Garbay C, Lesnard A, Rault S, Inguimbert N, Villoutreix BO, Vidal M. . Targeting the proangiogenic VEGF-VEGFR protein-protein interface with drug-like compounds by in silico and in vitro screening. Chemistry & biology. 4653

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VEGF / VEGFR 4.64 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 258.07 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 1.37
TPSA 87.66
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
22195565 4653 VGFR1
P17948
Biochemical assay chemiluminescent pIC50 (half maximal inhibitory concentration, -log10) 4.64
Ta Structure Name Drugbank ID
0.4118 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.3913 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid DB03102
0.3857 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid DB03670
0.3803 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid DB02072
0.3522 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.3515 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE DB07398
0.3448 Articaine DB09009
0.3446 MIP-1095 I-123 DB12994
0.3446 MIP-1095 I-131 DB14978
0.3407 BMS-564929 DB07286
0.3354 (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE DB07627
0.3274 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE DB08087
0.3267 Talinolol DB11770
0.3172 (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid DB07825
0.3103 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE DB08033