ID: ALA3747078
Chembl Id: CHEMBL3747078
PubChem CID: 57411803
Max Phase: Preclinical
Molecular Formula: C18H15FN4O2
Molecular Weight: 338.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2nc(COc3ccccc3)nn2CCN1c1ccc(F)cc1
Standard InChI: InChI=1S/C18H15FN4O2/c19-13-6-8-14(9-7-13)22-10-11-23-17(18(22)24)20-16(21-23)12-25-15-4-2-1-3-5-15/h1-9H,10-12H2
Standard InChI Key: IQWRXPKHEWZYCA-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: 338.34 | Molecular Weight (Monoisotopic): 338.1179 | AlogP: 2.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.73 |
| 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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