Compound 22
Identifiers
- Canonical SMILES:
Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O)c(Cl)c1
- IUPAC name:
(2S)-2-[(4-amino-2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
- InChi:
InChI=1S/C18H16ClN3O3/c19-14-8-11(20)5-6-13(14)17(23)22-16(18(24)25)7-10-9-21-15-4-2-1-3-12(10)15/h1-6,8-9,16,21H,7,20H2,(H,22,23)(H,24,25)/t16-/m0/s1
- InChiKey:
JBIMMGGXACSHDI-INIZCTEOSA-N
External links
44305032 |
CHEMBL293608 |
23155887 |
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 |
---|---|---|---|
LFA / ICAM | 5.70 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 357.09 g/mol | |||
HBA | 6 | |||
HBD | 5 | |||
HBA + HBD | 11 | |||
AlogP | 2.36 | |||
TPSA | 108.21 | |||
RB | 5 |