| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2387636
Max Phase: Preclinical
Molecular Formula: C32H40N4O
Molecular Weight: 496.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NC(=O)c3ccccc3)cc2C1
Standard InChI: InChI=1S/C32H40N4O/c1-2-17-35(21-18-34-19-22-36(23-20-34)30-11-7-4-8-12-30)31-16-14-26-13-15-29(24-28(26)25-31)33-32(37)27-9-5-3-6-10-27/h3-13,15,24,31H,2,14,16-23,25H2,1H3,(H,33,37)
Standard InChI Key: BHBAIXGPPLACOR-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 |
|---|
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: 496.70 | Molecular Weight (Monoisotopic): 496.3202 | AlogP: 5.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 38.82 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.71 | CX LogP: 6.48 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -1.44 |
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):