| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171283
Max Phase: Preclinical
Molecular Formula: C23H22N4O2S
Molecular Weight: 418.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(C2CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1
Standard InChI: InChI=1S/C23H22N4O2S/c28-23(29)18-4-2-16(3-5-18)17-7-11-27(12-8-17)14-15-1-6-20-19(13-15)26-21-22(30-20)25-10-9-24-21/h1-6,9-10,13,17H,7-8,11-12,14H2,(H,24,26)(H,28,29)
Standard InChI Key: JANSSIHIEVFGPV-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: 418.52 | Molecular Weight (Monoisotopic): 418.1463 | AlogP: 4.76 | #Rotatable Bonds: 4 |
| 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: 4.05 | CX Basic pKa: 8.48 | CX LogP: 1.53 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.93 |
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):