| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431045
Max Phase: Preclinical
Molecular Formula: C21H32ClN3O3
Molecular Weight: 373.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
Standard InChI: InChI=1S/C21H31N3O3.ClH/c1-16(2)17-8-3-4-10-19(17)27-15-12-22-11-5-6-13-24-20(25)18-9-7-14-23(18)21(24)26;/h3-4,8,10,16,18,22H,5-7,9,11-15H2,1-2H3;1H
Standard InChI Key: UXXXYMHRSGDPEU-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 7 (5-HT7) receptor 811 Activities
Serotonin 4 (5-HT4) receptor 653 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 3a (5-HT3a) receptor 173 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2a (5-HT2a) receptor 3540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 373.50 | Molecular Weight (Monoisotopic): 373.2365 | AlogP: 2.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 61.88 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 9.45 | CX LogP: 2.72 | CX LogD: 0.69 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.78 |
References
| 1. Valhondo M, Marco I, Martín-Fontecha M, Vázquez-Villa H, Ramos JA, Berkels R, Lauterbach T, Benhamú B, López-Rodríguez ML.. (2013) New serotonin 5-HT1A receptor agonists endowed with antinociceptive activity in vivo., 56 (20): [PMID:24050112] [10.1021/jm400766k] |
Source
Source(1):