ID: ALA4160056
Chembl Id: CHEMBL4160056
PubChem CID: 11088702
Max Phase: Preclinical
Molecular Formula: C18H22N4S
Molecular Weight: 326.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cnc2c(n1)Nc1cc(CN3CCCCCCC3)ccc1S2
Standard InChI: InChI=1S/C18H22N4S/c1-2-4-10-22(11-5-3-1)13-14-6-7-16-15(12-14)21-17-18(23-16)20-9-8-19-17/h6-9,12H,1-5,10-11,13H2,(H,19,21)
Standard InChI Key: VXIBABRBIGBHMF-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: 326.47 | Molecular Weight (Monoisotopic): 326.1565 | AlogP: 4.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.05 | Molecular Species: BASE | 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: 8.92 | CX LogP: 4.06 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.18 |
| 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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