| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270952
Max Phase: Preclinical
Molecular Formula: C20H15FN2O2S
Molecular Weight: 366.42
Associated Items:
Representations
Canonical SMILES: Fc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C20H15FN2O2S/c21-14-4-6-15(7-5-14)23-17(11-16(22-23)20-2-1-9-26-20)13-3-8-18-19(10-13)25-12-24-18/h1-10,17H,11-12H2
Standard InChI Key: IYEFFGQOCWJOCZ-UHFFFAOYSA-N
Associated Targets(non-human)
PC-12 7051 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 366.42 | Molecular Weight (Monoisotopic): 366.0838 | AlogP: 4.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.69 | CX LogP: 5.09 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.57 |
References
| 1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767] [10.1016/j.ejmech.2020.112666] |
Source
Source(1):