| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA234705
Max Phase: Preclinical
Molecular Formula: C17H19N3
Molecular Weight: 265.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
Standard InChI: InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m1/s1
Standard InChI Key: RSNYUBDIPFPZKJ-CQSZACIVSA-N
Associated Targets(Human)
Serotonin transporter 12625 Activities
Monoamine transporters; serotonin & dopamine 417 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin and norepinephrine transporters (SERT/NET) 90 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine transporter 10535 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Norepinephrine transporter 10102 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: 265.36 | Molecular Weight (Monoisotopic): 265.1579 | AlogP: 3.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.82 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.16 | CX LogP: 3.10 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -0.55 |
References
| 1. Deskus JA, Epperson JR, Sloan CP, Cipollina JA, Dextraze P, Qian-Cutrone J, Gao Q, Ma B, Beno BR, Mattson GK, Molski TF, Krause RG, Taber MT, Lodge NJ, Mattson RJ.. (2007) Conformationally restricted homotryptamines 3. Indole tetrahydropyridines and cyclohexenylamines as selective serotonin reuptake inhibitors., 17 (11): [PMID:17391962] [10.1016/j.bmcl.2007.03.040] |
Source
Source(1):