Compound 1502
Identifiers
- Canonical SMILES:
CNc1nccc2c(O[C@@H](C)C(=O)N3CCN(C[C@H]3C)C(=O)c3ccccc3)cccc12
- IUPAC name:
(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[1-(methylamino)isoquinolin-5-yl]oxypropan-1-one
- InChi:
InChI=1S/C25H28N4O3/c1-17-16-28(25(31)19-8-5-4-6-9-19)14-15-29(17)24(30)18(2)32-22-11-7-10-21-20(22)12-13-27-23(21)26-3/h4-13,17-18H,14-16H2,1-3H3,(H,26,27)/t17-,18+/m1/s1
- InChiKey:
BLPQMGAJZGMMOM-MSOLQXFVSA-N
External links
![]() 45487365 |
![]() CHEMBL569457 |
![]() 24632429 |
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 | 7.21 | HIV infectious disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 432.22 g/mol | |||
HBA | 7 | |||
HBD | 1 | |||
HBA + HBD | 8 | |||
AlogP | 2.69 | |||
TPSA | 74.77 | |||
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 | 0 | 1 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5513 | Atevirdine | DB12264 | |
0.5476 | N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide | DB07274 | |
0.5357 | Tiropramide | DB13091 | |
0.5344 | N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE | DB07279 | |
0.5298 | Lecozotan | DB12540 | |
0.5276 | Mepyramine | DB06691 | |
0.5153 | Doxazosin | DB00590 | |
0.5133 | N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide | DB08351 | |
0.5110 | Lucitanib | DB11845 | |
0.5072 | Fipexide | DB13790 | |
0.5068 | Cinchocaine | DB00527 | |
0.4930 | Dofequidar | DB14067 | |
0.4907 | PF-06650833 | DB15143 | |
0.4884 | N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline | DB07260 | |
0.4876 | ORM-13070 C-11 | DB15324 |