| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4176645
Max Phase: Preclinical
Molecular Formula: C21H28N6O2S2
Molecular Weight: 460.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)N1CCCCC1
Standard InChI: InChI=1S/C21H28N6O2S2/c28-31(29,27-10-2-1-3-11-27)25-17-6-12-26(13-7-17)15-16-4-5-19-18(14-16)24-20-21(30-19)23-9-8-22-20/h4-5,8-9,14,17,25H,1-3,6-7,10-13,15H2,(H,22,24)
Standard InChI Key: MECJLYUHNJXPPC-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: 460.63 | Molecular Weight (Monoisotopic): 460.1715 | AlogP: 2.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: 7.18 | CX LogP: 1.69 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -1.58 |
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):