| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2152746
Max Phase: Preclinical
Molecular Formula: C25H34N6OS
Molecular Weight: 466.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2nc(N)sc2C1
Standard InChI: InChI=1S/C25H34N6OS/c1-2-9-30(19-7-8-21-23(17-19)33-25(26)28-21)13-10-29-11-14-31(15-12-29)24(32)22-16-18-5-3-4-6-20(18)27-22/h3-6,16,19,27H,2,7-15,17H2,1H3,(H2,26,28)
Standard InChI Key: CPWJJWMVFFZCGJ-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D3 receptor 14368 Activities
Dopamine D2 receptor 23596 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Dopamine D2 receptor 7893 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D3 receptor 1050 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: 466.66 | Molecular Weight (Monoisotopic): 466.2515 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.49 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.64 | CX LogP: 3.11 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.70 |
References
| 1. Johnson M, Antonio T, Reith ME, Dutta AK.. (2012) Structure-activity relationship study of N⁶-(2-(4-(1H-Indol-5-yl)piperazin-1-yl)ethyl)-N⁶-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine analogues: development of highly selective D3 dopamine receptor agonists along with a highly potent D2/D3 agonist and their pharmacological characterization., 55 (12): [PMID:22642365] [10.1021/jm300268s] |
| 2. 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):