| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1233907
Max Phase: Preclinical
Molecular Formula: C25H26N4O4S
Molecular Weight: 478.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
Standard InChI Key: GKGJFUXSTSUKPB-UHFFFAOYSA-N
Associated Targets(Human)
Integrin alpha-L/beta-2 (LFA-1) 51 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 478.57 | Molecular Weight (Monoisotopic): 478.1675 | AlogP: 4.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.19 | CX LogP: 4.51 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.35 | Np Likeness Score: -1.61 |
References
| 1. Zheng Y, Leftheris K.. (2020) Insights into Protein-Ligand Interactions in Integrin Complexes: Advances in Structure Determinations., 63 (11): [PMID:31999923] [10.1021/acs.jmedchem.9b01869] |
Source
Source(1):