| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874958
Max Phase: Preclinical
Molecular Formula: C20H19F4N3O
Molecular Weight: 393.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
Standard InChI: InChI=1S/C20H19F4N3O/c1-2-27-8-6-12(7-9-27)19(24)16-4-3-5-17(25-16)26-20(28)18-14(22)10-13(21)11-15(18)23/h3-5,10-11H,2,6-9H2,1H3,(H,25,26,28)
Standard InChI Key: MMRUBCPRVFSXPS-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: 393.38 | Molecular Weight (Monoisotopic): 393.1464 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 7.88 | CX LogP: 3.92 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -1.48 |
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):