| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5291452
Max Phase: Preclinical
Molecular Formula: C18H18FN3S
Molecular Weight: 327.43
Associated Items:
Representations
Canonical SMILES: CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
Standard InChI: InChI=1S/C18H18FN3S/c1-2-20-18(23)22-17(14-8-10-15(19)11-9-14)12-16(21-22)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3,(H,20,23)
Standard InChI Key: XUDIUPYCNUIVEO-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase A 11911 Activities
Monoamine oxidase B 8835 Activities
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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 |
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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: 327.43 | Molecular Weight (Monoisotopic): 327.1205 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.63 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.07 | CX Basic pKa: 1.55 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.65 |
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):