iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2347

Identifiers

  • Canonical SMILES: 
    COCCOc1ccccc1N1CCN(CC1)C(=O)[C@@]1(CCCN(C1)C(=O)c1cnccc1C(F)(F)F)Oc1ccc(cc1)C(F)(F)F
  • IUPAC name: 
    1-[2-(2-methoxyethoxy)phenyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazine
  • InChi: 
    InChI=1S/C33H34F6N4O5/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3/t31-/m0/s1
  • InChiKey: 
    CRIWMVCCGZFDSF-HKBQPEDESA-N

External links


90654510
CHEMBL3233588

External search

Bibliography (1)

Publication Name
Ma Yao, Lahue Brian R., Gibeau Craig R., Shipps Gerald W., Bogen Stéphane L., Wang Yaolin, Guo Zhuyan, Guzi Timothy J.. . Pivotal Role of an Aliphatic Side Chain in the Development of an HDM2 Inhibitor ACS Medicinal Chemistry Letters. compound 13

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
MDM2-Like / P53 6.77 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 680.24 g/mol
HBA 9
HBD 0
HBA + HBD 9
AlogP 4.80
TPSA 84.44
RB 11
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 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/ml500019s compound 13 MDM2
Q00987 		P53
P04637 		Biochemical assay Fluorescence Polarization pIC50 (half maximal inhibitory concentration, -log10) 6.77
10.1021/ml500019s compound 13 MDM2
Q00987 		P53
P04637 		Cellular assay cell Titer-Glo assay SJSA1 cells pIC50 (half maximal inhibitory concentration, -log10) 5.33
Ta Structure Name Drugbank ID
0.5374 AZD-9977 DB15418
0.5024 Indinavir DB00224
0.4891 Niaprazine DB13687
0.4806 JNJ-39220675 DB12929
0.4732 Vicriviroc DB06652
0.4695 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE DB04612
0.4578 Aminocandin DB05128
0.4453 Cadazolid DB11847
0.4424 Tasquinimod DB05861
0.4396 (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide DB04724
0.4396 Aplaviroc DB06497
0.4380 Pasireotide DB06663
0.4366 Ondelopran DB12585
0.4359 Epelsiban DB11934
0.4359 Tavilermide DB12441