Compound 703
Identifiers
- Canonical SMILES:
C[C@H](NC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O)c1ccc(Cl)cc1
- IUPAC name:
N-[1-(4-chlorophenyl)ethyl]-6-[5-[1-(4-chlorophenyl)ethylcarbamoyl]-1,6,7-trihydroxy-3-methylnaphthalen-2-yl]-2,3,5-trihydroxy-7-methylnaphthalene-1-carboxamide
- InChi:
InChI=1S/C40H34Cl2N2O8/c1-17-13-25-27(15-29(45)37(49)33(25)39(51)43-19(3)21-5-9-23(41)10-6-21)35(47)31(17)32-18(2)14-26-28(36(32)48)16-30(46)38(50)34(26)40(52)44-20(4)22-7-11-24(42)12-8-22/h5-16,19-20,45-50H,1-4H3,(H,43,51)(H,44,52)/t19-,20-/m0/s1
- InChiKey:
GWXWVWQUYKMTOZ-PMACEKPBSA-N
External links
168318130 |
24611820 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
4 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
BCL2-Like / BAX | 6.64 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 740.17 g/mol | |||
HBA | 10 | |||
HBD | 8 | |||
HBA + HBD | 18 | |||
AlogP | 9.74 | |||
TPSA | 179.58 | |||
RB | 6 |
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 | 4 | 0 | 0 | 0 |
Pharmacological data
Bibliography | Name | Target | Competition | Assay type | Assay name | Cell line | Activity type | Activity |
---|---|---|---|---|---|---|---|---|
19555126 | 8k | BCL2 P10415 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 6.31 | |
19555126 | 8k | MCL1 Q07820 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 6.64 | |
19555126 | 8k | B2LA1 Q16548 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 6.40 | |
19555126 | 8k | B2CL1 Q07817 |
|
Biochemical assay | Fluorescence Polarization | pIC50 (half maximal inhibitory concentration, -log10) | 6.57 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5918 | Gossypol | DB13044 | |
0.5259 | Onalespib | DB06306 | |
0.5000 | 2,3,-Dihydroxybenzoylserine | DB02710 | |
0.4917 | 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol | DB08442 | |
0.4846 | N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide | DB07307 | |
0.4779 | Itopride | DB04924 | |
0.4757 | Etamivan | DB08989 | |
0.4741 | Trimethobenzamide | DB00662 | |
0.4737 | N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide | DB02880 | |
0.4653 | Talnetant | DB06429 | |
0.4636 | (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone | DB03234 | |
0.4600 | N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE | DB08082 | |
0.4554 | N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide | DB07835 | |
0.4519 | m-Hydroxyhippuric acid | DB07069 | |
0.4480 | Bezafibrate | DB01393 |