iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2417

Identifiers

  • Canonical SMILES: 
    CO[C@H]1C=CC=CCCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](OC)[C@H]1C)C(C)C
  • IUPAC name: 
    (3S,6S,9R,10R,11S,12S,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
  • InChi: 
    InChI=1S/C34H50N4O8/c1-21(2)29-32(41)35-27(20-24-13-11-14-25(39)19-24)33(42)38-17-12-15-26(37-38)34(43)46-18-10-8-7-9-16-28(44-5)22(3)30(45-6)23(4)31(40)36-29/h7-9,11,13-14,16,19,21-23,26-30,37,39H,10,12,15,17-18,20H2,1-6H3,(H,35,41)(H,36,40)/t22-,23+,26-,27-,28-,29-,30+/m0/s1
  • InChiKey: 
    NEMOPOKMUVPNPN-XUYKKRNYSA-N

External links


71225272
7HG

External search

Bibliography (1)

Publication Name
Paulsen Janet L., Yu Haoyu S., Sindhikara Dan, Wang Lingle, Appleby Todd, Villaseñor Armando G., Schmitz Uli, Shivakumar Devleena. . Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis Journal of Chemical Information and Modeling. 6

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
CYPA / 7.60 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 642.36 g/mol
HBA 12
HBD 4
HBA + HBD 16
AlogP 2.92
TPSA 155.53
RB 5
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
10.1021/acs.jcim.0c00132 6 PPIA
P62937 		CRK
P46108 		Biochemical assay TR-FRET pKd (dissociation constant, -log10) 7.60
Ta Structure Name Drugbank ID
0.8389 Sanglifehrin A DB03393
0.5567 Cilazapril DB01340
0.5183 Cilazaprilat DB15565
0.5127 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE DB07400
0.4762 talactoferrin alpha DB05426
0.4709 BIO-11006 DB14886
0.4688 Plitidepsin DB04977
0.4619 Carfilzomib DB08889
0.4532 Thymopentin DB11996
0.4519 LFA703 DB03932
0.4503 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE DB07461
0.4503 Soblidotin DB12677
0.4468 NRX-1074 DB11784
0.4466 Pralnacasan DB04875
0.4452 Ramoplanin DB04952