| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170909
Max Phase: Preclinical
Molecular Formula: C18H21N5OS
Molecular Weight: 355.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
Standard InChI: InChI=1S/C18H21N5OS/c1-12(24)21-14-4-8-23(9-5-14)11-13-2-3-16-15(10-13)22-17-18(25-16)20-7-6-19-17/h2-3,6-7,10,14H,4-5,8-9,11H2,1H3,(H,19,22)(H,21,24)
Standard InChI Key: CSRHPCOGCXTMMQ-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: 355.47 | Molecular Weight (Monoisotopic): 355.1467 | AlogP: 2.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 7.71 | CX LogP: 1.35 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -1.30 |
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):