| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461621
Max Phase: Preclinical
Molecular Formula: C22H22N4S2
Molecular Weight: 406.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1csc(-c2ccc(CNCCNCc3ccc(-c4nccs4)cc3)cc2)n1
Standard InChI: InChI=1S/C22H22N4S2/c1-5-19(21-25-11-13-27-21)6-2-17(1)15-23-9-10-24-16-18-3-7-20(8-4-18)22-26-12-14-28-22/h1-8,11-14,23-24H,9-10,15-16H2
Standard InChI Key: FRTSLZJCGAFSET-UHFFFAOYSA-N
Associated Targets(Human)
U-937 7138 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 406.58 | Molecular Weight (Monoisotopic): 406.1286 | AlogP: 4.81 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.84 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.76 | CX LogP: 4.26 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -0.94 |
References
| 1. (2018) Compositions and methods for treating respiratory injury or disease, |
Source
Source(1):