| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4164755
Max Phase: Preclinical
Molecular Formula: C12H11N3OS
Molecular Weight: 245.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)Sc1nccnc1N2C
Standard InChI: InChI=1S/C12H11N3OS/c1-15-9-4-3-8(16-2)7-10(9)17-12-11(15)13-5-6-14-12/h3-7H,1-2H3
Standard InChI Key: CIGRQOLRMBHLCZ-UHFFFAOYSA-N
Associated Targets(non-human)
Trachea 112 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: 245.31 | Molecular Weight (Monoisotopic): 245.0623 | AlogP: 2.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: -1.13 |
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):