| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2387704
Max Phase: Preclinical
Molecular Formula: C26H35N5
Molecular Weight: 417.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3[nH]cnc3cc2C1
Standard InChI: InChI=1S/C26H35N5/c1-2-10-30(14-11-29-12-15-31(16-13-29)23-6-4-3-5-7-23)24-9-8-21-18-25-26(28-20-27-25)19-22(21)17-24/h3-7,18-20,24H,2,8-17H2,1H3,(H,27,28)
Standard InChI Key: OSGRAXWRUKQVAN-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D3 receptor 1050 Activities
Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 417.60 | Molecular Weight (Monoisotopic): 417.2892 | AlogP: 3.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.40 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 9.59 | CX LogP: 4.67 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -1.36 |
References
| 1. Gopishetty B, Zhang S, Kharkar PS, Antonio T, Reith M, Dutta AK.. (2013) Modification of agonist binding moiety in hybrid derivative 5/7-{[2-(4-aryl-piperazin-1-yl)-ethyl]-propyl-amino}-5,6,7,8-tetrahydro-naphthalen-1-ol/-2-amino versions: impact on functional activity and selectivity for dopamine D2/D3 receptors., 21 (11): [PMID:23623679] [10.1016/j.bmc.2013.03.059] |
Source
Source(1):