iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1660

Identifiers

  • Canonical SMILES: 
    C[C@@H]1CCCN(C1)C(=O)Nc1sccc1C(O)=O
  • IUPAC name: 
    2-(3-methylpiperidine-1-carbonylamino)thiophene-3-carboxylic acid
  • InChi: 
    InChI=1S/C12H16N2O3S/c1-8-3-2-5-14(7-8)12(17)13-10-9(11(15)16)4-6-18-10/h4,6,8H,2-3,5,7H2,1H3,(H,13,17)(H,15,16)/t8-/m1/s1
  • InChiKey: 
    SAVTWYBICKMDSC-MRVPVSSYSA-N

External links


168317795

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. 4683

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
VEGF / VEGFR 4.54 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 268.09 g/mol
HBA 5
HBD 2
HBA + HBD 7
AlogP 2.79
TPSA 69.64
RB 2
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 4683 VGFR1
P17948
Biochemical assay chemiluminescent pIC50 (half maximal inhibitory concentration, -log10) 4.54
Ta Structure Name Drugbank ID
0.4898 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid DB06985
0.4156 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE DB07328
0.4000 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid DB03670
0.3931 MIP-1095 I-123 DB12994
0.3931 MIP-1095 I-131 DB14978
0.3814 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid DB02072
0.3663 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE DB07398
0.3662 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Pyran-3-Carboxylic Acid DB03102
0.3585 ��-Hydroxythiofentanyl DB09170
0.3575 PF-03382792 DB12949
0.3566 N-Cyclohexyl-N'-(4-Iodophenyl)Urea DB02029
0.3497 BMS-564929 DB07286
0.3467 Thienylfentanyl DB09180
0.3467 Talinolol DB11770
0.3467 3-Methylthiofentanyl DB01439