| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1728836
Max Phase: Preclinical
Molecular Formula: C23H29BrN2O6S
Molecular Weight: 541.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
Standard InChI: InChI=1S/C23H29BrN2O6S/c24-23-12-16-8-17(13-23)11-22(10-16,15-23)21(28)32-14-20(27)25-18-2-1-3-19(9-18)33(29,30)26-4-6-31-7-5-26/h1-3,9,16-17H,4-8,10-15H2,(H,25,27)
Standard InChI Key: FEMXJJBZLPNQOP-UHFFFAOYSA-N
Associated Targets(non-human)
Integrin alpha-L 31 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: 541.46 | Molecular Weight (Monoisotopic): 540.0930 | AlogP: 2.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):