iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1070

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1
  • IUPAC name: 
    (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
  • InChi: 
    InChI=1S/C21H32N4O3/c1-14(2)18(24-19(26)15(3)22)21(28)25-13-7-10-17(25)20(27)23-12-11-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,22H2,1-3H3,(H,23,27)(H,24,26)/t15-,17-,18-/m0/s1
  • InChiKey: 
    ZVSVRPUZPIDLBB-SZMVWBNQSA-N

External links


11176734
CHEMBL369736
9351826
389

External search

Bibliography (1)

Publication Name
Sun H, Nikolovska-Coleska Z, Chen J, Yang CY, Tomita Y, Pan H, Yoshioka Y, Krajewski K, Roller PP, Wang S. . Structure-based design, synthesis and biochemical testing of novel and potent Smac peptido-mimetics. Bioorganic & medicinal chemistry letters. 6h

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.82 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 388.25 g/mol
HBA 7
HBD 4
HBA + HBD 11
AlogP 0.94
TPSA 104.53
RB 8
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
15664859 6h XIAP
P98170
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 6.82
Ta Structure Name Drugbank ID
0.8750 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE DB07749
0.8533 PPI-1019 DB05832
0.8228 N-Methylphenylalanyl-N-[(trans-4-aminocyclohexyl)methyl]-L-prolinamide DB08187
0.8101 beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide DB07083
0.7952 (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione DB04520
0.7922 Antineoplaston A10 DB11702
0.7683 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) DB08119
0.7397 Lisdexamfetamine DB01255
0.7356 D-phenylalanyl-N-benzyl-L-prolinamide DB07143
0.7204 NRX-1074 DB11784
0.7111 Apstatin DB04092
0.7033 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide DB07133
0.6989 Difelikefalin DB11938
0.6988 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione DB08761
0.6977 (2S) N-acetyl-L-alanyl-��L-phenylalanyl-chloroethylketone DB07899