iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 359

Identifiers

  • Canonical SMILES: 
    CCCCN(CCCC)C(=O)c1cc(C)n(n1)-c1cccc(C)c1C(=O)N1Cc2ccccc2C[C@H]1CN
  • IUPAC name: 
    1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methylphenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
  • InChi: 
    InChI=1S/C31H41N5O2/c1-5-7-16-34(17-8-6-2)30(37)27-18-23(4)36(33-27)28-15-11-12-22(3)29(28)31(38)35-21-25-14-10-9-13-24(25)19-26(35)20-32/h9-15,18,26H,5-8,16-17,19-21,32H2,1-4H3/t26-/m0/s1
  • InChiKey: 
    UYNJORKAXXWQBH-SANMLTNESA-N

External links


44564608
CHEMBL454406
23335520

External search

Bibliography (1)

Publication Name
Porter J, Payne A, Whitcombe I, de Candole B, Ford D, Garlish R, Hold A, Hutchinson B, Trevitt G, Turner J, Edwards C, Watkins C, Davis J, Stubberfield C. . Atropisomeric small molecule Bcl-2 ligands: determination of bioactive conformation. Bioorganic & medicinal chemistry letters. 10a

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 6.76 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 515.33 g/mol
HBA 7
HBD 2
HBA + HBD 9
AlogP 5.43
TPSA 84.46
RB 10
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
19217289 10a BCL2
P10415
Biochemical assay Time-Resolved FRET pIC50 (half maximal inhibitory concentration, -log10) 6.76
Ta Structure Name Drugbank ID
0.5696 Apixaban DB06605
0.5166 Alosetron DB00969
0.4900 Meclinertant DB06455
0.4716 Eluxadoline DB09272
0.4696 Rimonabant DB06155
0.4695 1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole DB04030
0.4639 Granisetron DB00889
0.4609 Surinabant DB13070
0.4571 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE DB08527
0.4483 JHU-75528 C-11 DB14902
0.4464 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID BENZYL ESTER DB08549
0.4460 Acumapimod DB15448
0.4430 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile DB08166
0.4405 CEP-9722 DB14882
0.4395 PF-06291874 DB15065