iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 331

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CC[C@@H]2[C@H]1[C@H](CN2S(C)(=O)=O)c1c[nH]c2cc(F)ccc12
  • IUPAC name: 
    (2S)-N-[(2S)-1-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C22H30FN5O5S/c1-12(24-2)21(30)26-18(11-29)22(31)27-7-6-19-20(27)16(10-28(19)34(3,32)33)15-9-25-17-8-13(23)4-5-14(15)17/h4-5,8-9,12,16,18-20,24-25,29H,6-7,10-11H2,1-3H3,(H,26,30)/t12-,16+,18-,19+,20+/m0/s1
  • InChiKey: 
    UYZBJQURGUZYNO-IVJBOOLNSA-N

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Bibliography (1)

Publication Name
Stephen M. Condon, Matthew G. Laporte, Tetralogic Pharmaceuticals Corp.. . Iap inhibitors None. 52

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 7.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 495.20 g/mol
HBA 10
HBD 4
HBA + HBD 14
AlogP -1.60
TPSA 134.84
RB 6
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
WO2010033531 52 XIAP
P98170
Biochemical assay Fluorescence Polarization pKd (dissociation constant, -log10) 7.00
Ta Structure Name Drugbank ID
0.6919 Murepavadin DB14777
0.6705 Somatoprim DB12777
0.6587 Gramicidin D DB00027
0.6302 Tifuvirtide DB05413
0.6209 Anamorelin DB06645
0.6145 BQ-123 DB12054
0.6124 Birinapant DB11782
0.6078 Somatostatin DB09099
0.6051 Barusiban DB12292
0.6041 Octreotide DB00104
0.6031 Nerofe DB14786
0.6012 LTX-315 DB12748
0.6000 Pentetreotide DB12602
0.5990 Abarelix DB00106
0.5980 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) DB04758