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ID: ALA4160742
Max Phase: Preclinical
Molecular Formula: C23H14N4S
Molecular Weight: 378.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(N2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)nc1
Standard InChI: InChI=1S/C23H14N4S/c1-3-9-17-15(7-1)13-19-22(25-17)27(21-11-5-6-12-24-21)23-20(28-19)14-16-8-2-4-10-18(16)26-23/h1-14H
Standard InChI Key: VYEXXLBCQNAPHC-UHFFFAOYSA-N
Associated Targets(Human)
UO-31 46270 Activities
SK-MEL-2 46422 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 378.46 | Molecular Weight (Monoisotopic): 378.0939 | AlogP: 6.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.46 | CX LogP: 6.39 | CX LogD: 6.39 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -1.10 |
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):