| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273835
Max Phase: Preclinical
Molecular Formula: C23H20FN3OS
Molecular Weight: 405.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1
Standard InChI: InChI=1S/C23H20FN3OS/c1-28-20-13-9-16(10-14-20)21-15-22(17-7-11-18(24)12-8-17)27(26-21)23(29)25-19-5-3-2-4-6-19/h2-14,22H,15H2,1H3,(H,25,29)
Standard InChI Key: OIKDKWGOBJKOIY-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 405.50 | Molecular Weight (Monoisotopic): 405.1311 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 1.41 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.51 |
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):