| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782646
Max Phase: Preclinical
Molecular Formula: C20H10ClF3N2O4
Molecular Weight: 434.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3ccc(Cl)cc3C2=O)c(F)c1F
Standard InChI: InChI=1S/C20H10ClF3N2O4/c1-8-4-5-30-17(8)18(27)25-13-7-12(22)16(15(24)14(13)23)26-19(28)10-3-2-9(21)6-11(10)20(26)29/h2-7H,1H3,(H,25,27)
Standard InChI Key: YRUIDYRSHCCOPQ-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: 434.76 | Molecular Weight (Monoisotopic): 434.0281 | AlogP: 4.71 | #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: 12.61 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.34 |
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):