Compound 238
Identifiers
- Canonical SMILES:
COc1cc(COc2ccc(-c3cc(C4CCN(CC4)C(=O)CNC(=O)[C@@H](CC(C)C)NC(N)=N)n(C)n3)c(Cl)c2Cl)ccc1C(O)=O
- IUPAC name:
4-[[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]-2-methoxybenzoic acid
- InChi:
InChI=1S/C33H41Cl2N7O6/c1-18(2)13-24(39-33(36)37)31(44)38-16-28(43)42-11-9-20(10-12-42)25-15-23(40-41(25)3)21-7-8-26(30(35)29(21)34)48-17-19-5-6-22(32(45)46)27(14-19)47-4/h5-8,14-15,18,20,24H,9-13,16-17H2,1-4H3,(H,38,44)(H,45,46)(H4,36,37,39)/t24-/m1/s1
- InChiKey:
COCRJQFFPPGHDF-XMMPIXPASA-N
External links
11017948 |
9193132 |
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
1 | 0 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
IL2 / IL2R | 6.52 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 701.25 g/mol | |||
HBA | 13 | |||
HBD | 6 | |||
HBA + HBD | 19 | |||
AlogP | 2.08 | |||
TPSA | 184.89 | |||
RB | 13 |
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 |
---|---|---|---|
0.8230 | N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide | DB02581 | |
0.7758 | SP4160 | DB02555 | |
0.6226 | SP2456 | DB03957 | |
0.4790 | MK-0893 | DB12044 | |
0.4788 | Tepoxalin | DB11466 | |
0.4726 | SD-0006 | DB07943 | |
0.4640 | Darolutamide | DB12941 | |
0.4623 | 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE | DB08061 | |
0.4612 | Ketodarolutamide | DB15647 | |
0.4344 | Anidulafungin | DB00362 | |
0.4229 | Meclinertant | DB06455 | |
0.4176 | Ibrutinib | DB09053 | |
0.4135 | Afamelanotide | DB04931 | |
0.4108 | TRV-120027 | DB12199 | |
0.4106 | Angiotensinamide | DB13517 |