Compound 24
Identifiers
- Canonical SMILES:
Cc1cc2CN(CCc2c(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(O)=O)C(=O)c1ccc2CCOc2c1
- InChi:
InChI=1S/C29H29N3O6S/c1-16-12-20-15-32(28(35)19-6-5-18-8-10-38-23(18)13-19)9-7-21(20)17(2)25(16)27(34)31-22(29(36)37)14-30-26(33)24-4-3-11-39-24/h3-6,11-13,22H,7-10,14-15H2,1-2H3,(H,30,33)(H,31,34)(H,36,37)/t22-/m0/s1
- InChiKey:
JNCBBXFRVFGSNI-QFIPXVFZSA-N
External search
Bibliography (1)
Pharmacological data
Biochemical tests | Cellular tests | PK tests | Cytotoxicity tests |
---|---|---|---|
0 | 1 | 0 | 0 |
Targets
PPI family | Best activity | Diseases | MMoA |
---|---|---|---|
LFA / ICAM | 7.89 | immune system disease | Inhibition |
Physicochemical filters
Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
---|---|---|---|---|
Compliance | ||||
MW | 547.18 g/mol | |||
HBA | 9 | |||
HBD | 3 | |||
HBA + HBD | 12 | |||
AlogP | 3.50 | |||
TPSA | 125.04 | |||
RB | 7 |