| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174739
Max Phase: Preclinical
Molecular Formula: C22H23N5O2S2
Molecular Weight: 453.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)c1ccccc1
Standard InChI: InChI=1S/C22H23N5O2S2/c28-31(29,18-4-2-1-3-5-18)26-17-8-12-27(13-9-17)15-16-6-7-20-19(14-16)25-21-22(30-20)24-11-10-23-21/h1-7,10-11,14,17,26H,8-9,12-13,15H2,(H,23,25)
Standard InChI Key: XCONSWKVJHPRPW-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: 453.59 | Molecular Weight (Monoisotopic): 453.1293 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 7.15 | CX LogP: 2.96 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.63 |
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):