ID: ALA3747072
Chembl Id: CHEMBL3747072
PubChem CID: 67976044
Max Phase: Preclinical
Molecular Formula: C20H18FN3O2
Molecular Weight: 351.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Oc1ccccc1)c1cc2n(n1)CCN(c1ccc(F)cc1)C2=O
Standard InChI: InChI=1S/C20H18FN3O2/c1-14(26-17-5-3-2-4-6-17)18-13-19-20(25)23(11-12-24(19)22-18)16-9-7-15(21)8-10-16/h2-10,13-14H,11-12H2,1H3
Standard InChI Key: ZILCFACNWIDELD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 351.38 | Molecular Weight (Monoisotopic): 351.1383 | AlogP: 3.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.49 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.42 |
| 1. Conde-Ceide S, Alcázar J, Alonso de Diego SA, López S, Martín-Martín ML, Martínez-Viturro CM, Pena MA, Tong HM, Lavreysen H, Mackie C, Bridges TM, Daniels JS, Niswender CM, Jones CK, Macdonald GJ, Steckler T, Conn PJ, Stauffer SR, Lindsley CW, Bartolomé-Nebreda JM.. (2016) Preliminary investigation of 6,7-dihydropyrazolo[1,5-a]pyrazin-4-one derivatives as a novel series of mGlu5 receptor positive allosteric modulators with efficacy in preclinical models of schizophrenia., 26 (2): [PMID:26684851] [10.1016/j.bmcl.2015.11.098] |
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