| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795139
Max Phase: Preclinical
Molecular Formula: C20H18FN3O3S
Molecular Weight: 399.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc(C(=O)Nc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc2C)cs1
Standard InChI: InChI=1S/C20H18FN3O3S/c1-10-7-17(24-19(26)12-5-3-4-6-13(12)20(24)27)14(21)8-15(10)23-18(25)16-9-28-11(2)22-16/h7-9H,3-6H2,1-2H3,(H,23,25)
Standard InChI Key: VVMKCGXINVQJFF-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 |
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Properties
| Molecular Weight: 399.45 | Molecular Weight (Monoisotopic): 399.1053 | AlogP: 3.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 1.11 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.48 |
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):