ID: ALA4165398
Chembl Id: CHEMBL4165398
PubChem CID: 10957497
Max Phase: Preclinical
Molecular Formula: C16H18N4S
Molecular Weight: 298.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cnc2c(n1)Nc1cc(CN3CCCCC3)ccc1S2
Standard InChI: InChI=1S/C16H18N4S/c1-2-8-20(9-3-1)11-12-4-5-14-13(10-12)19-15-16(21-14)18-7-6-17-15/h4-7,10H,1-3,8-9,11H2,(H,17,19)
Standard InChI Key: WWRHILXBHOPSDB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.42 | Molecular Weight (Monoisotopic): 298.1252 | AlogP: 3.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 8.21 | CX LogP: 3.17 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.29 |
| 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] |
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