| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872571
Max Phase: Preclinical
Molecular Formula: C21H19F4N3O
Molecular Weight: 405.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(F)=C2CCN(C3CC3)CC2)n1)c1c(F)cc(F)cc1F
Standard InChI: InChI=1S/C21H19F4N3O/c22-13-10-15(23)19(16(24)11-13)21(29)27-18-3-1-2-17(26-18)20(25)12-6-8-28(9-7-12)14-4-5-14/h1-3,10-11,14H,4-9H2,(H,26,27,29)
Standard InChI Key: XIUXRPXVQMOGIP-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: 405.40 | Molecular Weight (Monoisotopic): 405.1464 | AlogP: 4.69 | #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: 7.67 | CX LogP: 4.02 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.75 | Np Likeness Score: -1.27 |
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):