iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1290

Identifiers

  • Canonical SMILES: 
    Cc1cc(nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CNS(C)(=O)=O)C(=O)N(c1ccccc1)c1ccccc1
  • IUPAC name: 
    1-[2-[(3S)-3-(methanesulfonamidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methyl-N,N-diphenylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C35H33N5O4S/c1-25-21-32(35(42)39(28-15-5-3-6-16-28)29-17-7-4-8-18-29)37-40(25)33-20-12-11-19-31(33)34(41)38-24-27-14-10-9-13-26(27)22-30(38)23-36-45(2,43)44/h3-21,30,36H,22-24H2,1-2H3/t30-/m0/s1
  • InChiKey: 
    MRLAQJMSBFEFSW-PMERELPUSA-N

External links


44570042
CHEMBL446607
24687567

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. 22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 5.98 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 619.23 g/mol
HBA 9
HBD 1
HBA + HBD 10
AlogP 4.90
TPSA 104.61
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
19027294 22 BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 5.98
Ta Structure Name Drugbank ID
0.5538 Apixaban DB06605
0.4502 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4380 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4362 Alosetron DB00969
0.4342 Meclinertant DB06455
0.4307 Rimonabant DB06155
0.4249 Danusertib DB11778
0.4240 Surinabant DB13070
0.4208 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide DB08133
0.4177 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4135 Omidenepag isopropyl DB15071
0.4132 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4124 BMS-214662 DB12234
0.4098 [(3S)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB06887
0.4098 [(3R)-3-(Methylcarbamoyl)-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-7-isoquinolinyl]sulfamic acid DB07719