| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2430437
Max Phase: Preclinical
Molecular Formula: C22H27BrN4O2
Molecular Weight: 459.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(N2CCN(CCCCNC(=O)c3ccc(Br)cc3)CC2)c1
Standard InChI: InChI=1S/C22H27BrN4O2/c23-19-8-6-17(7-9-19)22(29)25-10-1-2-11-26-12-14-27(15-13-26)20-5-3-4-18(16-20)21(24)28/h3-9,16H,1-2,10-15H2,(H2,24,28)(H,25,29)
Standard InChI Key: QKYUJBOBNZCFTI-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine receptor D2 and D3 225 Activities
Dopamine D3 receptor 1050 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 |
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Properties
| Molecular Weight: 459.39 | Molecular Weight (Monoisotopic): 458.1317 | AlogP: 2.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 3.00 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.60 |
References
| 1. Insua I, Alvarado M, Masaguer CF, Iglesias A, Brea J, Loza MI, Carro L.. (2013) Synthesis and binding affinity of new 1,4-disubstituted triazoles as potential dopamine D(3) receptor ligands., 23 (20): [PMID:24012118] [10.1016/j.bmcl.2013.08.047] |
Source
Source(1):