| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279049
Max Phase: Preclinical
Molecular Formula: C21H24O6
Molecular Weight: 372.42
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2C/C=C(\C)CC3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3
Standard InChI: InChI=1S/C21H24O6/c1-5-12(3)19(22)27-17-10-14-9-15(25-21(14)24)8-11(2)6-7-16-18(17)13(4)20(23)26-16/h5-6,9,15-18H,4,7-8,10H2,1-3H3/b11-6+,12-5-/t15?,16-,17+,18+/m1/s1
Standard InChI Key: NOGPBBDPVIHTCB-MVIQNQGDSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 52 435 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: 372.42 | Molecular Weight (Monoisotopic): 372.1573 | AlogP: 2.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.59 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: 3.36 |
References
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):