ID: ALA3309848
Chembl Id: CHEMBL3309848
PubChem CID: 70660712
Max Phase: Preclinical
Molecular Formula: C14H14N2O2
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CCCn2nc(COc3ccccc3)cc21
Standard InChI: InChI=1S/C14H14N2O2/c17-14-7-4-8-16-13(14)9-11(15-16)10-18-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,10H2
Standard InChI Key: ZFWHPXUPLYPULM-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 242.28 | Molecular Weight (Monoisotopic): 242.1055 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 44.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.73 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.05 |
| 1. Turlington M, Noetzel MJ, Bridges TM, Vinson PN, Steckler T, Lavreysen H, Mackie C, Bartolomé-Nebreda JM, Conde-Ceide S, Tong HM, Macdonald GJ, Daniels JS, Jones CK, Niswender CM, Conn PJ, Lindsley CW, Stauffer SR.. (2014) Discovery and SAR of a novel series of metabotropic glutamate receptor 5 positive allosteric modulators with high ligand efficiency., 24 (15): [PMID:24961642] [10.1016/j.bmcl.2014.04.087] |
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