| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779278
Max Phase: Preclinical
Molecular Formula: C30H30O5
Molecular Weight: 470.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(OCc2cccc(-c3ccc(O)c(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2
Standard InChI: InChI=1S/C30H30O5/c1-17-18(2)28-23(14-24(29(28)32)20-7-3-4-8-20)15-27(17)35-16-19-6-5-9-21(12-19)22-10-11-26(31)25(13-22)30(33)34/h5-6,9-13,15,20,24,31H,3-4,7-8,14,16H2,1-2H3,(H,33,34)
Standard InChI Key: HGCNUKGHDBRTGZ-UHFFFAOYSA-N
Associated Targets(non-human)
Metabotropic glutamate receptor 2 1326 Activities
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 |
|---|
Properties
| Molecular Weight: 470.57 | Molecular Weight (Monoisotopic): 470.2093 | AlogP: 6.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.70 | CX Basic pKa: | CX LogP: 7.78 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: 0.49 |
References
| 1. Fulton MG,Loch MT,Rodriguez AL,Lin X,Javitch JA,Conn PJ,Niswender CM,Lindsley CW. (2020) Synthesis and pharmacological evaluation of bivalent tethered ligands to target the mGlu heterodimeric receptor results in a compound with mGlu homodimer selectivity., 30 (13): [PMID:32371100] [10.1016/j.bmcl.2020.127212] |
Source
Source(1):