| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4798021
Max Phase: Preclinical
Molecular Formula: C21H14ClFN2O4
Molecular Weight: 412.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2C(=O)c3cccc(Cl)c3C2=O)c(F)cc1NC(=O)c1occc1C
Standard InChI: InChI=1S/C21H14ClFN2O4/c1-10-6-7-29-18(10)19(26)24-15-9-14(23)16(8-11(15)2)25-20(27)12-4-3-5-13(22)17(12)21(25)28/h3-9H,1-2H3,(H,24,26)
Standard InChI Key: WDSSTGDHZQHXBN-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 1 2309 Activities
Metabotropic glutamate receptor 4 2320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Metabotropic glutamate receptor 7 376 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 412.80 | Molecular Weight (Monoisotopic): 412.0626 | AlogP: 4.74 | #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: 13.82 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.59 |
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):