iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 21

Identifiers

  • Canonical SMILES: 
    COC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(cc1C)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    1-[2-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C35H32N4O3/c1-25-21-32(35(41)38(28-15-5-3-6-16-28)29-17-7-4-8-18-29)36-39(25)33-20-12-11-19-31(33)34(40)37-23-27-14-10-9-13-26(27)22-30(37)24-42-2/h3-21,30H,22-24H2,1-2H3/t30-/m0/s1
  • InChiKey: 
    AVAAPAOVVKDHIA-PMERELPUSA-N

External links


44570040
CHEMBL501871
24711900

External search

Bibliography (1)

Publication Name
Porter J, Payne A, de Candole B, Ford D, Hutchinson B, Trevitt G, Turner J, Edwards C, Watkins C, Whitcombe I, Davis J, Stubberfield C. . Tetrahydroisoquinoline amide substituted phenyl pyrazoles as selective Bcl-2 inhibitors. Bioorganic & medicinal chemistry letters. 20

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.80 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 556.25 g/mol
HBA 7
HBD 0
HBA + HBD 7
AlogP 6.33
TPSA 67.67
RB 7
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 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 20 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.80
19027294 20 B2CL1
Q07817
Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.25
Ta Structure Name Drugbank ID
0.5798 Apixaban DB06605
0.4847 Meclinertant DB06455
0.4706 Danusertib DB11778
0.4629 Alosetron DB00969
0.4538 Rimonabant DB06155
0.4461 Surinabant DB13070
0.4343 JHU-75528 C-11 DB14902
0.4314 Flumazenil DB01205
0.4291 BMS-911543 DB12591
0.4268 Doramapimod DB03044
0.4267 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4188 SD146 DB02729
0.4177 PF-06291874 DB15065
0.4170 Rebastinib DB13005
0.4167 Olorinab DB14998