| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763120
Max Phase: Preclinical
Molecular Formula: C20H15F3N2O4
Molecular Weight: 404.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccoc1C(=O)Nc1c(F)cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1F
Standard InChI: InChI=1S/C20H15F3N2O4/c1-9-6-7-29-17(9)18(26)24-16-12(21)8-13(14(22)15(16)23)25-19(27)10-4-2-3-5-11(10)20(25)28/h6-8H,2-5H2,1H3,(H,24,26)
Standard InChI Key: SRBUHKFXLGNPMU-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 1 2309 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: 404.34 | Molecular Weight (Monoisotopic): 404.0984 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.10 | CX Basic pKa: 0.97 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -0.85 |
References
| 1. Davis DC,Bungard JD,Chang S,Rodriguez AL,Blobaum AL,Boutaud O,Melancon BJ,Niswender CM,Jeffrey Conn P,Lindsley CW. (2021) Lead optimization of the VU0486321 series of mGlu PAMs. Part 4: SAR reveals positive cooperativity across multiple mGlu receptor subtypes leading to subtype unselective PAMs., 32 [PMID:33253881] [10.1016/j.bmcl.2020.127724] |
Source
Source(1):