| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5083439
Max Phase: Preclinical
Molecular Formula: C21H32O6
Molecular Weight: 380.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC
Standard InChI: InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3
Standard InChI Key: WCYMJQXRLIDSAQ-UHFFFAOYSA-N
Associated Targets(Human)
SK-N-BE(2) 28 Activities
HEK-293T 167025 Activities
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Nuclear receptor subfamily 4 group A member 2 460 Activities
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Associated Targets(non-human)
PC-12 7051 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: Unknown | 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 |
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Properties
| Molecular Weight: 380.48 | Molecular Weight (Monoisotopic): 380.2199 | AlogP: 4.36 | #Rotatable Bonds: 13 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: 0.21 |
References
| 1. Munoz-Tello P, Lin H, Khan P, de Vera IMS, Kamenecka TM, Kojetin DJ.. (2020) Assessment of NR4A Ligands That Directly Bind and Modulate the Orphan Nuclear Receptor Nurr1., 63 (24.0): [PMID:33289551] [10.1021/acs.jmedchem.0c00894] |
Source
Source(1):