iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1328

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@@H]12)C(C)(C)C
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(2,2-diphenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
  • InChiKey: 
    BGWQMUKSEXDJIL-PCVPZPMISA-N

External links


25195345
CHEMBL479725
24698454
419

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. 14a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.24 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 518.33 g/mol
HBA 7
HBD 3
HBA + HBD 10
AlogP 3.62
TPSA 90.54
RB 9
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 14a XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.24
Ta Structure Name Drugbank ID
0.7765 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7674 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.7439 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.7381 Antineoplaston A10 DB11702
0.7294 PPI-1019 DB05832
0.6702 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.6667 Lisdexamfetamine DB01255
0.6630 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.6471 NRX-1074 DB11784
0.6436 Difelikefalin DB11938
0.6392 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.6383 (2S) N-acetyl-L-alanyl-��L-phenylalanyl-chloroethylketone DB07899
0.6263 Ethylaminobenzylmethylcarbonyl Group DB03090
0.6200 Apstatin DB04092
0.6196 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761