| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA147922
Max Phase: Preclinical
Molecular Formula: C22H23ClFN5O
Molecular Weight: 427.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
Standard InChI: InChI=1S/C22H23ClFN5O/c23-19-13-17(5-6-20(19)24)22(30)28-11-7-16(8-12-28)14-25-15-18-3-1-4-21(27-18)29-10-2-9-26-29/h1-6,9-10,13,16,25H,7-8,11-12,14-15H2
Standard InChI Key: RGEBYWBBEQTXJC-UHFFFAOYSA-N
Associated Targets(Human)
HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
Associated Targets(non-human)
Htr1a Serotonin 1a (5-HT1a) receptor (8655 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 427.91 | Molecular Weight (Monoisotopic): 427.1575 | AlogP: 3.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.05 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.93 | CX LogP: 3.39 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -2.55 |
References
| 1. Vacher B, Bonnaud B, Funes P, Jubault N, Koek W, Assié MB, Cosi C.. (1998) Design and synthesis of a series of 6-substituted-2-pyridinylmethylamine derivatives as novel, high-affinity, selective agonists at 5-HT1A receptors., 41 (25): [PMID:9836623] [10.1021/jm9804329] |
| 2. Yuan RX, Jiang KY, Wu JW, Zhang ZX, Li MS, Li JQ, Ni F.. (2022) Synthesis and antidepressant activity of novel 1-(1-benzoylpiperidin-4-yl) methanamine derivatives selectively targeting SSRI/5-HT1A., 76 [PMID:36202190] [10.1016/j.bmcl.2022.129006] |
Source
Source(1):