Compound 1470
Identifiers
- Canonical SMILES:
NC(=O)C[C@H](NC(=O)c1ccccc1Br)C(O)=O
- IUPAC name:
4-amino-2-[(2-bromobenzoyl)amino]-4-oxobutanoic acid
- InChi:
InChI=1S/C11H11BrN2O4/c12-7-4-2-1-3-6(7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)/t8-/m0/s1
- InChiKey:
YAGCWDMDFGMAMA-QMMMGPOBSA-N
External links
![]() 25775491 |
![]() CHEMBL269064 |
![]() 23108078 |
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 | 5.97 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 313.99 g/mol | |||
HBA | 6 | |||
HBD | 4 | |||
HBA + HBD | 10 | |||
AlogP | 0.41 | |||
TPSA | 109.49 | |||
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 | 1 | 0 | 0 | 0 |
Ta | Structure | Name | Drugbank ID |
---|---|---|---|
0.6375 | N-BENZOYL-D-ALANINE | DB08508 | |
0.5981 | Danegaptide | DB11821 | |
0.5876 | N-Succinyl Phenylglycine | DB03299 | |
0.5843 | 3-(Benzoylamino)-L-Alanine | DB03992 | |
0.5581 | Aminohippuric acid | DB00345 | |
0.5568 | m-Hydroxyhippuric acid | DB07069 | |
0.5534 | Proglumide | DB13431 | |
0.5444 | Iodohippuric acid | DB15445 | |
0.5417 | 2,3,-Dihydroxybenzoylserine | DB02710 | |
0.5385 | Iodohippurate sodium I-131 | DB09382 | |
0.5275 | Alrestatin | DB02020 | |
0.5225 | N-{4-[(Carboxymethyl)carbamoyl]benzoyl}-L-valyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-3-pentanyl]-L-prolinamide | DB03702 | |
0.5192 | N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide | DB07316 | |
0.5143 | [N-(3-dibenzylcarbamoyl-oxiranecarbonyl)-hydrazino]-acetic acid | DB08229 | |
0.5000 | N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE | DB08082 |