| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3126108
Max Phase: Preclinical
Molecular Formula: C18H24ClFN2O4
Molecular Weight: 386.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1c(Cl)cc(C(=O)OCC2CCN(CCCF)CC2)c2c1OCCO2
Standard InChI: InChI=1S/C18H24ClFN2O4/c19-14-10-13(16-17(15(14)21)25-9-8-24-16)18(23)26-11-12-2-6-22(7-3-12)5-1-4-20/h10,12H,1-9,11,21H2
Standard InChI Key: AITVFSBTANYJCU-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 4 (5-HT4) receptor 653 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 386.85 | Molecular Weight (Monoisotopic): 386.1409 | AlogP: 2.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.02 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.42 | CX LogP: 2.01 | CX LogD: 0.00 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.99 |
References
| 1. Caillé F, Morley TJ, Tavares AA, Papin C, Twardy NM, Alagille D, Lee HS, Baldwin RM, Seibyl JP, Barret O, Tamagnan GD.. (2013) Synthesis and biological evaluation of positron emission tomography radiotracers targeting serotonin 4 receptors in brain: [18F]MNI-698 and [18F]MNI-699., 23 (23): [PMID:24157369] [10.1016/j.bmcl.2013.09.097] |
Source
Source(1):