| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269598
Max Phase: Preclinical
Molecular Formula: C21H15N3O2S
Molecular Weight: 373.44
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C21H15N3O2S/c22-12-14-3-6-16(7-4-14)24-18(11-17(23-24)21-2-1-9-27-21)15-5-8-19-20(10-15)26-13-25-19/h1-10,18H,11,13H2
Standard InChI Key: MYLJZGJCRCTTPU-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: 373.44 | Molecular Weight (Monoisotopic): 373.0885 | AlogP: 4.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.72 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.58 |
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):