iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1347

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(2S)-2-[[(2,2-diphenylacetyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C29H40N4O3/c1-20(30-5)26(34)32-25(29(2,3)4)28(36)33-18-12-17-23(33)19-31-27(35)24(21-13-8-6-9-14-21)22-15-10-7-11-16-22/h6-11,13-16,20,23-25,30H,12,17-19H2,1-5H3,(H,31,35)(H,32,34)/t20-,23-,25+/m0/s1
  • InChiKey: 
    PUCIIZPAQVRBTQ-GRYUFTJMSA-N

External links


25218682
CHEMBL457671
24690222

External search

Bibliography (1)

Publication Name
Cohen F, Alicke B, Elliott LO, Flygare JA, Goncharov T, Keteltas SF, Franklin MC, Frankovitz S, Stephan JP, Tsui V, Vucic D, Wong H, Fairbrother WJ. . Orally bioavailable antagonists of inhibitor of apoptosis proteins based on an azabicyclooctane scaffold. Journal of medicinal chemistry. 15a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.52 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 492.31 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.22
TPSA 90.54
RB 10
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
19228017 15a XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 5.52
Ta Structure Name Drugbank ID
0.8148 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7820 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7750 Antineoplaston A10 DB11702
0.7654 PPI-1019 DB05832
0.7412 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.7000 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.6932 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.6667 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.6582 Lisdexamfetamine DB01255
0.6484 (2S) N-acetyl-L-alanyl-��L-phenylalanyl-chloroethylketone DB07899
0.6477 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761
0.6458 Apstatin DB04092
0.6400 NRX-1074 DB11784
0.6392 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.6364 Difelikefalin DB11938