| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA569007
Max Phase: Preclinical
Molecular Formula: C22H18N2O4S2
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cc4ccco4)o3)SC2=S)c1
Standard InChI: InChI=1S/C22H18N2O4S2/c1-14-4-2-5-15(10-14)23-20(25)13-24-21(26)19(30-22(24)29)12-18-8-7-17(28-18)11-16-6-3-9-27-16/h2-10,12H,11,13H2,1H3,(H,23,25)/b19-12-
Standard InChI Key: XVUIMNMSEIKAEO-UNOMPAQXSA-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: 438.53 | Molecular Weight (Monoisotopic): 438.0708 | AlogP: 4.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -2.14 |
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):