iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2077

Identifiers

  • Canonical SMILES: 
    CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
  • IUPAC name: 
    (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
  • InChi: 
    InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1
  • InChiKey: 
    NVNDSZWHCFDEAR-UCDLYESDSA-N

External links


44596256
CHEMBL575256
BMB

External search

Bibliography (1)

Publication Name
Cossu Federica, Malvezzi Francesca, Canevari Giulia, Mastrangelo Eloise, Lecis Daniele, Delia Domenico, Seneci Pierfausto, Scolastico Carlo, Bolognesi Martino, Milani Mario. . Recognition of Smac-mimetic compounds by the BIR domain of cIAP1 Protein Science. smac066

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 609.37 g/mol
HBA 8
HBD 4
HBA + HBD 12
AlogP 4.48
TPSA 111.73
RB 13
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 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
Ta Structure Name Drugbank ID
0.7766 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide DB07190
0.7684 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.7634 N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06858
0.7553 N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06853
0.7553 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide DB07095
0.7553 (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide DB07131
0.7447 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide DB06850
0.7419 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide DB06878
0.7419 D-leucyl-N-(3-chlorobenzyl)-L-prolinamide DB06911
0.7419 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06947
0.7419 D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide DB06996
0.7374 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.7255 1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide DB02628
0.7234 (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide DB06845
0.7204 N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide DB06868