ID: ALA4168474
Chembl Id: CHEMBL4168474
PubChem CID: 11076507
Max Phase: Preclinical
Molecular Formula: C14H14N4S
Molecular Weight: 270.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cnc2c(n1)Nc1cc(CN3CCC3)ccc1S2
Standard InChI: InChI=1S/C14H14N4S/c1-6-18(7-1)9-10-2-3-12-11(8-10)17-13-14(19-12)16-5-4-15-13/h2-5,8H,1,6-7,9H2,(H,15,17)
Standard InChI Key: JCLAXHNRDYADEG-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: 270.36 | Molecular Weight (Monoisotopic): 270.0939 | AlogP: 2.89 | #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: 7.45 | CX LogP: 2.21 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -1.43 |
| 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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