| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280797
Max Phase: Preclinical
Molecular Formula: C26H32N6O3
Molecular Weight: 476.58
Associated Items:
Representations
Canonical SMILES: C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
Standard InChI: InChI=1S/C26H32N6O3/c1-17-16-35-23(20-6-7-24(27)28-12-20)14-32(17)15-25(33)31-9-8-18(13-31)11-29-26(34)22-10-19-4-2-3-5-21(19)30-22/h2-7,10,12,17-18,23,30H,8-9,11,13-16H2,1H3,(H2,27,28)(H,29,34)/t17-,18?,23+/m0/s1
Standard InChI Key: IHOAJHDGKCNHMA-MMQQLJCSSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 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: | 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: 476.58 | Molecular Weight (Monoisotopic): 476.2536 | AlogP: 2.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.60 | CX LogP: 0.80 | CX LogD: 0.78 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -1.02 |
References
| 1. Battiti FO, Zaidi SA, Katritch V, Newman AH, Bonifazi A.. (2021) Chiral Cyclic Aliphatic Linkers as Building Blocks for Selective Dopamine D2 or D3 Receptor Agonists., 64 (21.0): [PMID:34699207] [10.1021/acs.jmedchem.1c01433] |
Source
Source(1):