| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174012
Max Phase: Preclinical
Molecular Formula: C18H20N4S
Molecular Weight: 324.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC#CCN1c2ccncc2Sc2ccncc21
Standard InChI: InChI=1S/C18H20N4S/c1-3-21(4-2)11-5-6-12-22-15-7-9-20-14-18(15)23-17-8-10-19-13-16(17)22/h7-10,13-14H,3-4,11-12H2,1-2H3
Standard InChI Key: PIXVLOPICARADS-UHFFFAOYSA-N
Associated Targets(Human)
C32 251 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: 324.45 | Molecular Weight (Monoisotopic): 324.1409 | AlogP: 3.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 2.62 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.15 |
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):