Compound 1551
Identifiers
- Canonical SMILES:
C[C@@H](Oc1cccc(-c2ccn[nH]2)c1C)C(=O)N1CCN(C[C@H]1C)C(=O)c1ccccc1
- IUPAC name:
(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2-methyl-3-(1H-pyrazol-5-yl)phenoxy]propan-1-one
- InChi:
InChI=1S/C25H28N4O3/c1-17-16-28(25(31)20-8-5-4-6-9-20)14-15-29(17)24(30)19(3)32-23-11-7-10-21(18(23)2)22-12-13-26-27-22/h4-13,17,19H,14-16H2,1-3H3,(H,26,27)/t17-,19-/m1/s1
- InChiKey:
HIBFJXIFEVFAMY-IEBWSBKVSA-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 | 7.46 | 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 | 3.23 | |||
TPSA | 78.53 | |||
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 | 0 | 1 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5068 | N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide | DB07307 | |
0.5000 | CC-401 | DB12432 | |
0.5000 | Tiropramide | DB13091 | |
0.4932 | Fipexide | DB13790 | |
0.4756 | 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE | DB06869 | |
0.4741 | OTX-008 | DB13123 | |
0.4571 | 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID | DB07320 | |
0.4570 | Flecainide | DB01195 | |
0.4514 | Troxipide | DB13419 | |
0.4478 | Itopride | DB04924 | |
0.4462 | Bavisant | DB12299 | |
0.4452 | N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE | DB07279 | |
0.4427 | MK-0893 | DB12044 | |
0.4416 | Mersalyl | DB09338 | |
0.4398 | 3-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide | DB04378 |