iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1033

Identifiers

  • Canonical SMILES:
    CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1-n1nc(cc1C)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name:
    1-[2-[(3S)-3-(acetamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi:
    InChI=1S/C36H33N5O3/c1-25-21-33(36(44)40(29-15-5-3-6-16-29)30-17-7-4-8-18-30)38-41(25)34-20-12-11-19-32(34)35(43)39-24-28-14-10-9-13-27(28)22-31(39)23-37-26(2)42/h3-21,31H,22-24H2,1-2H3,(H,37,42)/t31-/m0/s1
  • InChiKey:
    FPIRBGHECAJMHS-HKBQPEDESA-N

External links


44570041

CHEMBL510332

24713792

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. 21

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.14 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 583.26 g/mol
HBA 8
HBD 1
HBA + HBD 9
AlogP 5.40
TPSA 87.54
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 21 BCL2
P10415

Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.14
19027294 21 B2CL1
Q07817

Biochemical assay Time-Resolved FRET pKi (inhibition constant, -log10) 5.01
Ta Structure Name Drugbank ID
0.5948 Apixaban DB06605
0.4643 Danusertib DB11778
0.4627 Bentiromide DB00522
0.4622 Alosetron DB00969
0.4618 Meclinertant DB06455
0.4588 Rimonabant DB06155
0.4508 Surinabant DB13070
0.4434 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide DB08141
0.4384 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4357 Eluxadoline DB09272
0.4353 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4333 JHU-75528 C-11 DB14902
0.4311 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4305 Fedovapagon DB11734
0.4299 Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate DB03744