| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174005
Max Phase: Preclinical
Molecular Formula: C25H17N3S
Molecular Weight: 391.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CN2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)cc1
Standard InChI: InChI=1S/C25H17N3S/c1-2-8-17(9-3-1)16-28-24-22(14-18-10-4-6-12-20(18)26-24)29-23-15-19-11-5-7-13-21(19)27-25(23)28/h1-15H,16H2
Standard InChI Key: ZJYIVFBEGFKUQY-UHFFFAOYSA-N
Associated Targets(Human)
UO-31 46270 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: 391.50 | Molecular Weight (Monoisotopic): 391.1143 | AlogP: 6.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.06 | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -0.82 |
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):