Compound 1544
Identifiers
- Canonical SMILES:
CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(C(O)=O)c(C)n1)c1cc(Cl)cc(Cl)c1
- IUPAC name:
6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-2-methylpyridine-3-carboxylic acid
- InChi:
InChI=1S/C27H21Cl2N5O4/c1-15-21(24(35)36)7-8-23(31-15)33-13-22(17-5-3-16(12-30)4-6-17)27(14-33)25(37)34(26(38)32(27)2)20-10-18(28)9-19(29)11-20/h3-11,22H,13-14H2,1-2H3,(H,35,36)/t22-,27+/m0/s1
- InChiKey:
RGINYBTXUVTPLK-WXVAWEFUSA-N
External links
![]() 46220962 |
![]() CHEMBL1098761 |
![]() 24677959 |
External search
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Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
LFA / ICAM | 7.92 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 549.10 g/mol | |||
HBA | 9 | |||
HBD | 1 | |||
HBA + HBD | 10 | |||
AlogP | 2.42 | |||
TPSA | 117.84 | |||
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 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.5787 | Degarelix | DB06699 | |
0.5388 | ALK-4290 | DB15269 | |
0.5023 | SB-705498 | DB11883 | |
0.4982 | Ubrogepant | DB15328 | |
0.4961 | Alatrofloxacin | DB09335 | |
0.4850 | Telinavir | DB12178 | |
0.4800 | Olcegepant | DB04869 | |
0.4766 | MK-3207 | DB12424 | |
0.4734 | Cp403700, (S)-1-{2-[(5-Chloro-1h-Indole-2-Carbonyl)-Amino]-3-Phenyl-Propionyl}-Azetidine-3-Carboxylate | DB03744 | |
0.4728 | LTX-109 | DB12711 | |
0.4699 | Ivosidenib | DB14568 | |
0.4675 | Acyline | DB11906 | |
0.4649 | BMS-564929 | DB07286 | |
0.4632 | CP-320626 | DB03383 | |
0.4588 | Bremelanotide | DB11653 |