| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387635
Max Phase: Preclinical
Molecular Formula: C27H38N4O
Molecular Weight: 434.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NC(C)=O)cc2C1
Standard InChI: InChI=1S/C27H38N4O/c1-3-13-30(17-14-29-15-18-31(19-16-29)26-7-5-4-6-8-26)27-12-10-23-9-11-25(28-22(2)32)20-24(23)21-27/h4-9,11,20,27H,3,10,12-19,21H2,1-2H3,(H,28,32)
Standard InChI Key: YLNYEYWOWDFGPH-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: 434.63 | Molecular Weight (Monoisotopic): 434.3046 | AlogP: 4.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.82 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.71 | CX LogP: 4.62 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: -1.50 |
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):