| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4861949
Max Phase: Preclinical
Molecular Formula: C19H14F7N3O
Molecular Weight: 433.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(F)=C2CCN(C(F)(F)F)CC2)n1)c1c(F)cc(F)cc1F
Standard InChI: InChI=1S/C19H14F7N3O/c20-11-8-12(21)16(13(22)9-11)18(30)28-15-3-1-2-14(27-15)17(23)10-4-6-29(7-5-10)19(24,25)26/h1-3,8-9H,4-7H2,(H,27,28,30)
Standard InChI Key: DZSWEBRPEYBJDZ-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: 433.33 | Molecular Weight (Monoisotopic): 433.1025 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.30 | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.28 |
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):