Compound 609
Identifiers
- Canonical SMILES:
CC(C)CC[C@H](N1[C@@H](c2ccc(Cl)cc2)C(=O)Nc2ccc(I)cc2C1=O)C(O)=O
- IUPAC name:
(2S)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-5-methylhexanoic acid
- InChi:
InChI=1S/C22H22ClIN2O4/c1-12(2)3-10-18(22(29)30)26-19(13-4-6-14(23)7-5-13)20(27)25-17-9-8-15(24)11-16(17)21(26)28/h4-9,11-12,18-19H,3,10H2,1-2H3,(H,25,27)(H,29,30)/t18-,19-/m0/s1
- InChiKey:
AZLZIZMOHRNCGB-OALUTQOASA-N
External links
44390649 |
CHEMBL361559 |
23246671 |
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 |
---|---|---|---|
MDM2-Like / P53 | 4.92 | cancer | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 540.03 g/mol | |||
HBA | 6 | |||
HBD | 2 | |||
HBA + HBD | 8 | |||
AlogP | 6.08 | |||
TPSA | 86.71 | |||
RB | 6 |
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 |
---|---|---|---|
0.5152 | Balicatib | DB12239 | |
0.5083 | Delparantag | DB12955 | |
0.5000 | [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid | DB08717 | |
0.5000 | Bentiromide | DB00522 | |
0.4974 | SLV-334 | DB15356 | |
0.4973 | Ombitasvir | DB09296 | |
0.4943 | 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid | DB08581 | |
0.4922 | Metrizamide | DB01578 | |
0.4863 | Benazeprilat | DB14125 | |
0.4856 | Fominoben | DB08968 | |
0.4837 | N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide | DB08582 | |
0.4824 | Acyline | DB11906 | |
0.4822 | Daglutril | DB05796 | |
0.4808 | Oxazolam | DB15491 | |
0.4788 | 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide | DB08344 |