| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA579021
Max Phase: Preclinical
Molecular Formula: C21H16N2O5S2
Molecular Weight: 440.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2C(=O)S/C(=C\c3ccc(Cc4ccccc4)o3)C2=O)cc1
Standard InChI: InChI=1S/C21H16N2O5S2/c22-30(26,27)18-10-6-15(7-11-18)23-20(24)19(29-21(23)25)13-17-9-8-16(28-17)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H2,22,26,27)/b19-13-
Standard InChI Key: FPIDNLNRWPPRSV-UYRXBGFRSA-N
Associated Targets(Human)
Integrin alpha-M/beta-2 32 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: 440.50 | Molecular Weight (Monoisotopic): 440.0501 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.46 |
References
| 1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V.. (2009) Identification of novel agonists of the integrin CD11b/CD18., 19 (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077] |
Source
Source(1):