| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860576
Max Phase: Preclinical
Molecular Formula: C18H18F2N4O
Molecular Weight: 344.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(F)cn3)n2)CC1
Standard InChI: InChI=1S/C18H18F2N4O/c1-24-9-7-12(8-10-24)17(20)14-3-2-4-16(22-14)23-18(25)15-6-5-13(19)11-21-15/h2-6,11H,7-10H2,1H3,(H,22,23,25)
Standard InChI Key: YDFUUAWSKOVBOV-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1f (5-HT1f) receptor 245 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 344.37 | Molecular Weight (Monoisotopic): 344.1449 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 7.62 | CX LogP: 2.44 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: -1.40 |
References
| 1. Jin C, Yi C, Zhong W, Xue Y, Chen K, Deng K, Wang Z, Wang T.. (2021) Design, synthesis and biological evaluation of pyridinylmethylenepiperidine derivatives as potent 5-HT1F receptor agonists for migraine therapy., 225 [PMID:34419891] [10.1016/j.ejmech.2021.113782] |
Source
Source(1):