| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA570525
Max Phase: Preclinical
Molecular Formula: C18H13NO7S
Molecular Weight: 387.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O
Standard InChI: InChI=1S/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-12-6-7-13(26-12)10-2-4-11(5-3-10)17(22)23/h2-8H,9H2,1H3,(H,22,23)/b14-8-
Standard InChI Key: XHMQLKBVYZMWMH-ZSOIEALJSA-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: 387.37 | Molecular Weight (Monoisotopic): 387.0413 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.12 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: -1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.34 |
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):