iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 41

Identifiers

  • Canonical SMILES: 
    CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1cncc(Oc2ccc(F)cc2)c1
  • IUPAC name: 
    N-[1-cyclohexyl-2-[2-[5-(4-fluorophenoxy)pyridin-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
  • InChi: 
    InChI=1S/C27H35FN4O3/c1-18(29-2)26(33)31-25(19-7-4-3-5-8-19)27(34)32-14-6-9-24(32)20-15-23(17-30-16-20)35-22-12-10-21(28)11-13-22/h10-13,15-19,24-25,29H,3-9,14H2,1-2H3,(H,31,33)/t18-,24-,25-/m0/s1
  • InChiKey: 
    CLEDYXXBPZCGOA-WDNCENIBSA-N

External links


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External search

Bibliography (1)

Publication Name
Mark G. Charest, Christine Hiu-Tung Chen, Zhuoliang Chen, Miao Dai, Feng He, Huangshu Lei, Ly Luu Pham, Sushil Kumar Sharma, Christopher Sean Straub, Run-Ming David Wang, Fan Yang, Leigh Zawel, Novartis Ag, Novartis Pharma Gmbh. . Smac peptidomimetics useful as iap inhibitors None. 3

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 6.00 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 482.27 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 3.33
TPSA 83.56
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
WO2008016893 3 XIAP
P98170
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 6.00
Ta Structure Name Drugbank ID
0.5278 JNJ-39220675 DB12929
0.5230 TC-6987 DB14854
0.5227 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.5148 Epelsiban DB11934
0.5026 Indinavir DB00224
0.4947 (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate DB08418
0.4923 Timcodar DB12761
0.4896 Teverelix DB05624
0.4895 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-YLCYCLOHEXYL)BUTANAMIDE DB07092
0.4865 Nicotine DB00184
0.4826 Biricodar DB04851
0.4804 FKB-001 DB02888
0.4790 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE DB04764
0.4734 N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide DB07619
0.4724 Abarelix DB00106