| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA380383
Max Phase: Preclinical
Molecular Formula: C16H18IN
Molecular Weight: 351.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CN2C3CCC2C1C(c1ccc(I)cc1)C3
Standard InChI: InChI=1S/C16H18IN/c1-10-9-18-13-6-7-15(18)16(10)14(8-13)11-2-4-12(17)5-3-11/h2-5,13-16H,1,6-9H2
Standard InChI Key: GAMXLCNZCZEZGS-UHFFFAOYSA-N
Associated Targets(Human)
Norepinephrine transporter 10102 Activities
Serotonin transporter 12625 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 |
|---|
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 |
|---|
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: 351.23 | Molecular Weight (Monoisotopic): 351.0484 | AlogP: 3.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.64 | CX LogP: 3.90 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: 0.39 |
References
| 1. Zeng F, Jarkas N, Owens MJ, Kilts CD, Nemeroff CB, Goodman MM.. (2006) Synthesis and monoamine transporter affinity of front bridged tricyclic 3beta-(4'-halo or 4'-methyl)phenyltropanes bearing methylene or carbomethoxymethylene on the bridge to the 2beta-position., 16 (17): [PMID:16784855] [10.1016/j.bmcl.2006.05.098] |
Source
Source(1):