| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870631
Max Phase: Preclinical
Molecular Formula: C24H29ClO6
Molecular Weight: 448.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(OC[C@@H](C)COc2ccc(Cl)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
Standard InChI: InChI=1S/C24H29ClO6/c1-14(12-30-16-6-8-19(25)18(10-16)23(28)29)13-31-21-9-7-17(22(27)15(21)2)20(26)11-24(3,4)5/h6-10,14,27H,11-13H2,1-5H3,(H,28,29)/t14-/m0/s1
Standard InChI Key: QXSVYVPMARUKMT-AWEZNQCLSA-N
Associated Targets(non-human)
Metabotropic glutamate receptor 3 981 Activities
Metabotropic glutamate receptor 2 1326 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: 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: 448.94 | Molecular Weight (Monoisotopic): 448.1653 | AlogP: 5.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.82 | CX Basic pKa: | CX LogP: 6.41 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.28 |
References
| 1. Yamada Y, Gilliland K, Xiang Z, Haymer D, Crocker KE, Loch MT, Schulte ML, Rodriguez AL, Niswender CM, Jeffrey Conn P, Lindsley CW, Melancon BJ.. (2021) Positive allosteric modulators (PAMs) of the group II metabotropic glutamate receptors: Design, synthesis, and evaluation as ex-vivo tool compounds., 50 [PMID:34461178] [10.1016/j.bmcl.2021.128342] |
Source
Source(1):