iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 120

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)Nc1ccc(Oc2ccc(OC)cc2)c(c1)C(=O)NCc1csc(n1)-c1cccs1
  • IUPAC name: 
    2-(4-methoxyphenoxy)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
  • InChi: 
    InChI=1S/C26H26N4O4S2/c1-16(27-2)24(31)29-17-6-11-22(34-20-9-7-19(33-3)8-10-20)21(13-17)25(32)28-14-18-15-36-26(30-18)23-5-4-12-35-23/h4-13,15-16,27H,14H2,1-3H3,(H,28,32)(H,29,31)/t16-/m0/s1
  • InChiKey: 
    JRGQZQQTSQNVKL-INIZCTEOSA-N

External links


25138054
CHEMBL458358
24690581

External search

Bibliography (1)

Publication Name
Huang JW, Zhang Z, Wu B, Cellitti JF, Zhang X, Dahl R, Shiau CW, Welsh K, Emdadi A, Stebbins JL, Reed JC, Pellecchia M. . Fragment-based design of small molecule X-linked inhibitor of apoptosis protein inhibitors. Journal of medicinal chemistry. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 5.60 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 522.14 g/mol
HBA 8
HBD 3
HBA + HBD 11
AlogP 3.97
TPSA 101.58
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
18956862 3 XIAP
P98170
Biochemical assay Isothermal Titration Calorimetry pKd (dissociation constant, -log10) 5.60
Ta Structure Name Drugbank ID
0.4562 Delparantag DB12955
0.4320 Sitravatinib DB15036
0.4127 GW-590735 DB07215
0.4053 Amcasertib DB14866
0.4032 Venglustat DB14966
0.3942 Glesatinib DB06302
0.3851 Simeprevir DB06290
0.3817 Acotiamide DB12482
0.3812 N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thiazole-4-carboxamide DB07499
0.3786 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07066
0.3741 SB-649868 DB14822
0.3725 Febuxostat DB04854
0.3720 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE DB07792
0.3712 Roxadustat DB04847
0.3690 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one DB07431