Compound 1439
Identifiers
- Canonical SMILES:
CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)c1ccc(cn1)C#N)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]pyridine-3-carbonitrile
- InChi:
InChI=1S/C26H18Cl2N6O2/c1-32-25(36)34(21-9-19(27)8-20(28)10-21)24(35)26(32)15-33(23-7-4-17(12-30)13-31-23)14-22(26)18-5-2-16(11-29)3-6-18/h2-10,13,22H,14-15H2,1H3/t22-,26+/m0/s1
- InChiKey:
DRNHEYGHOPJSOW-BKMJKUGQSA-N
External links
![]() 46224085 |
![]() CHEMBL1096039 |
![]() 24673181 |
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 | 7.96 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 516.09 g/mol | |||
HBA | 8 | |||
HBD | 0 | |||
HBA + HBD | 8 | |||
AlogP | 4.65 | |||
TPSA | 104.33 | |||
RB | 3 |
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 |
---|---|---|---|
0.6343 | Degarelix | DB06699 | |
0.5477 | SB-705498 | DB11883 | |
0.5142 | Acyline | DB11906 | |
0.5067 | ALK-4290 | DB15269 | |
0.5048 | BMS-564929 | DB07286 | |
0.4980 | Ivosidenib | DB14568 | |
0.4979 | Olcegepant | DB04869 | |
0.4938 | MK-3207 | DB12424 | |
0.4899 | Macimorelin | DB13074 | |
0.4886 | Abarelix | DB00106 | |
0.4862 | Cetrorelix | DB00050 | |
0.4796 | Ozarelix | DB12581 | |
0.4779 | LTX-109 | DB12711 | |
0.4777 | Alatrofloxacin | DB09335 | |
0.4775 | Telinavir | DB12178 |