| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174777
Max Phase: Preclinical
Molecular Formula: C15H18N6O2S2
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)N1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
Standard InChI: InChI=1S/C15H18N6O2S2/c16-25(22,23)21-7-5-20(6-8-21)10-11-1-2-13-12(9-11)19-14-15(24-13)18-4-3-17-14/h1-4,9H,5-8,10H2,(H,17,19)(H2,16,22,23)
Standard InChI Key: CRLHHGFSDDNERW-UHFFFAOYSA-N
Associated Targets(Human)
Intercellular adhesion molecule-1 260 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: 378.48 | Molecular Weight (Monoisotopic): 378.0933 | AlogP: 1.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 5.67 | CX LogP: 0.44 | CX LogD: 0.43 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.55 |
References
| 1. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245] [10.1016/j.ejmech.2017.07.009] |
Source
Source(1):