Compound 1516
Identifiers
- Canonical SMILES:
C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
- IUPAC name:
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-naphthalen-1-yloxypropan-1-one
- InChi:
InChI=1S/C25H26N2O3/c1-18-17-26(25(29)21-10-4-3-5-11-21)15-16-27(18)24(28)19(2)30-23-14-8-12-20-9-6-7-13-22(20)23/h3-14,18-19H,15-17H2,1-2H3/t18-,19-/m1/s1
- InChiKey:
WHKQWNUTAKNCOO-RTBURBONSA-N
External links
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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 | 6.91 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 402.19 g/mol | |||
HBA | 5 | |||
HBD | 0 | |||
HBA + HBD | 5 | |||
AlogP | 3.84 | |||
TPSA | 49.85 | |||
RB | 4 |
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 |
---|---|---|---|
0.6577 | Tiropramide | DB13091 | |
0.6517 | Bavisant | DB12299 | |
0.6238 | Fipexide | DB13790 | |
0.6190 | Bunaftine | DB13652 | |
0.6122 | OTX-008 | DB13123 | |
0.6020 | 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE | DB08608 | |
0.5926 | Bephenium | DB13462 | |
0.5773 | Itopride | DB04924 | |
0.5745 | Lacosamide | DB06218 | |
0.5703 | 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE | DB06869 | |
0.5701 | Troxipide | DB13419 | |
0.5638 | Moclobemide | DB01171 | |
0.5619 | PF-04418948 | DB12024 | |
0.5603 | Mersalyl | DB09338 | |
0.5579 | Aniracetam | DB04599 |