| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4172485
Max Phase: Preclinical
Molecular Formula: C16H10N4O2S
Molecular Weight: 322.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(N2c3ccncc3Sc3ccncc32)cc1
Standard InChI: InChI=1S/C16H10N4O2S/c21-20(22)12-3-1-11(2-4-12)19-13-5-7-18-10-16(13)23-15-6-8-17-9-14(15)19/h1-10H
Standard InChI Key: ZNOGJYRPBXYJFU-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: 322.35 | Molecular Weight (Monoisotopic): 322.0524 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.33 | CX LogP: 3.01 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.40 | Np Likeness Score: -1.35 |
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):