Compound 1536
Identifiers
- Canonical SMILES:
CNC(=O)c1ccc(O[C@@H](C)C(=O)N2CCN(C[C@H]2C)C(=O)c2ccccc2)c(OC)n1
- IUPAC name:
5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-6-methoxy-N-methylpyridine-2-carboxamide
- InChi:
InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)12-13-27(15)22(29)16(2)32-19-11-10-18(20(28)24-3)25-21(19)31-4/h5-11,15-16H,12-14H2,1-4H3,(H,24,28)/t15-,16+/m1/s1
- InChiKey:
AOYWRFHEAZOZRH-CVEARBPZSA-N
External links
![]() 45485412 |
![]() CHEMBL570927 |
![]() 24634969 |
External search
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
0 | 1 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
CD4 / gp120 | 6.59 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 440.21 g/mol | |||
HBA | 9 | |||
HBD | 1 | |||
HBA + HBD | 10 | |||
AlogP | 1.53 | |||
TPSA | 101.07 | |||
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 | 0 | 1 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5134 | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE | DB07276 | |
0.4859 | Roxadustat | DB04847 | |
0.4796 | MK-1064 | DB15028 | |
0.4709 | Atevirdine | DB12264 | |
0.4637 | 5-Chloro-1h-Indole-2-Carboxylic Acid{[Cyclopentyl-(2-Hydroxy-Ethyl)-Carbamoyl]-Methyl}-Amide | DB03288 | |
0.4494 | N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE | DB07112 | |
0.4465 | 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE | DB07459 | |
0.4463 | Cinchocaine | DB00527 | |
0.4455 | BMS-488043 | DB05532 | |
0.4438 | Fipexide | DB13790 | |
0.4425 | Tiropramide | DB13091 | |
0.4363 | Lecozotan | DB12540 | |
0.4337 | Pozanicline | DB05458 | |
0.4300 | PF-06650833 | DB15143 | |
0.4286 | FG-2216 | DB08687 |