| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171320
Max Phase: Preclinical
Molecular Formula: C17H19N5OS
Molecular Weight: 341.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
Standard InChI: InChI=1S/C17H19N5OS/c1-12(23)22-8-6-21(7-9-22)11-13-2-3-15-14(10-13)20-16-17(24-15)19-5-4-18-16/h2-5,10H,6-9,11H2,1H3,(H,18,20)
Standard InChI Key: MPYIWUJLKKLHNM-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: 341.44 | Molecular Weight (Monoisotopic): 341.1310 | AlogP: 2.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 6.23 | CX LogP: 1.40 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.42 |
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):