| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2151813
Max Phase: Preclinical
Molecular Formula: C17H19FN2O2
Molecular Weight: 302.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)c1ccc(OCc2cccc(F)c2)nc1
Standard InChI: InChI=1S/C17H19FN2O2/c1-17(2,3)20-16(21)13-7-8-15(19-10-13)22-11-12-5-4-6-14(18)9-12/h4-10H,11H2,1-3H3,(H,20,21)
Standard InChI Key: ZDPHRSGETFLJQS-UHFFFAOYSA-N
Associated Targets(non-human)
Metabotropic glutamate receptor 5 4372 Activities
Molecule Features
| 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 |
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: 302.35 | Molecular Weight (Monoisotopic): 302.1431 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: -2.08 |
References
| 1. Manka JT, Vinson PN, Gregory KJ, Zhou Y, Williams R, Gogi K, Days E, Jadhav S, Herman EJ, Lavreysen H, Mackie C, Bartolomé JM, Macdonald GJ, Steckler T, Daniels JS, Weaver CD, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Stauffer SR.. (2012) Optimization of an ether series of mGlu5 positive allosteric modulators: molecular determinants of MPEP-site interaction crossover., 22 (20): [PMID:22981332] [10.1016/j.bmcl.2012.08.043] |
Source
Source(1):