| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA568932
Max Phase: Preclinical
Molecular Formula: C17H13NO5S2
Molecular Weight: 375.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccccc3)o2)C1=O
Standard InChI: InChI=1S/C17H13NO5S2/c1-22-14(19)10-18-16(20)13(25-17(18)21)9-11-7-8-15(23-11)24-12-5-3-2-4-6-12/h2-9H,10H2,1H3/b13-9-
Standard InChI Key: VQPWJIPGDFFPPH-LCYFTJDESA-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: 375.43 | Molecular Weight (Monoisotopic): 375.0235 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.81 |
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):