| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4167939
Max Phase: Preclinical
Molecular Formula: C21H24N4O2S
Molecular Weight: 396.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\CC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)C(=O)O
Standard InChI: InChI=1S/C21H24N4O2S/c1-14(21(26)27)2-3-15-6-10-25(11-7-15)13-16-4-5-18-17(12-16)24-19-20(28-18)23-9-8-22-19/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3,(H,22,24)(H,26,27)/b14-2+
Standard InChI Key: HELKUDFXASVHDM-JLZUIIAYSA-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: 396.52 | Molecular Weight (Monoisotopic): 396.1620 | AlogP: 4.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.35 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.40 | CX Basic pKa: 8.44 | CX LogP: 1.15 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -0.21 |
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):