| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283609
Max Phase: Preclinical
Molecular Formula: C24H34N2O4
Molecular Weight: 414.55
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1CCN(CCN3CC4CCC(CC4)C3)CC1C(=O)O2
Standard InChI: InChI=1S/C24H34N2O4/c1-28-22-11-19-18-7-8-25(9-10-26-13-16-3-4-17(14-26)6-5-16)15-20(18)24(27)30-21(19)12-23(22)29-2/h11-12,16-18,20H,3-10,13-15H2,1-2H3
Standard InChI Key: KCZYYRJHPPRLOG-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D4 receptor 7907 Activities
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: 414.55 | Molecular Weight (Monoisotopic): 414.2519 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.24 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 2.94 | CX LogD: 1.50 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 0.17 |
References
| 1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034] |
Source
Source(1):