| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4530045
Max Phase: Preclinical
Molecular Formula: C22H20F2N2O
Molecular Weight: 366.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C#CC=C2CCN(C(=O)Cc3cc(F)cc(F)c3)CC2)n1
Standard InChI: InChI=1S/C22H20F2N2O/c1-16-4-2-6-21(25-16)7-3-5-17-8-10-26(11-9-17)22(27)14-18-12-19(23)15-20(24)13-18/h2,4-6,12-13,15H,8-11,14H2,1H3
Standard InChI Key: YUJYDHJYCTZBKX-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 5 5733 Activities
Associated Targets(non-human)
Metabotropic glutamate receptor 1 1186 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: 366.41 | Molecular Weight (Monoisotopic): 366.1544 | AlogP: 3.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.19 | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -1.06 |
References
| 1. Graziani D, Caligari S, Callegari E, De Toma C, Longhi M, Frigerio F, Dilernia R, Menegon S, Pinzi L, Pirona L, Tazzari V, Valsecchi AE, Vistoli G, Rastelli G, Riva C.. (2019) Evaluation of Amides, Carbamates, Sulfonamides, and Ureas of 4-Prop-2-ynylidenecycloalkylamine as Potent, Selective, and Bioavailable Negative Allosteric Modulators of Metabotropic Glutamate Receptor 5., 62 (3): [PMID:30624919] [10.1021/acs.jmedchem.8b01226] |
Source
Source(1):