| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387708
Max Phase: Preclinical
Molecular Formula: C27H37N5O
Molecular Weight: 447.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]cnc3cc2C1
Standard InChI: InChI=1S/C27H37N5O/c1-3-10-31(23-9-8-21-18-24-25(29-20-28-24)19-22(21)17-23)14-11-30-12-15-32(16-13-30)26-6-4-5-7-27(26)33-2/h4-7,18-20,23H,3,8-17H2,1-2H3,(H,28,29)
Standard InChI Key: FCNHONVEQFJWFS-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 447.63 | Molecular Weight (Monoisotopic): 447.2998 | AlogP: 3.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.63 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: 9.58 | CX LogP: 4.51 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.29 |
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):