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