ID: ALA3298273
Chembl Id: CHEMBL3298273
PubChem CID: 57405264
Max Phase: Preclinical
Molecular Formula: C15H13FN2O2
Molecular Weight: 272.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NCCc2nc(OCc3cccc(F)c3)ccc21
Standard InChI: InChI=1S/C15H13FN2O2/c16-11-3-1-2-10(8-11)9-20-14-5-4-12-13(18-14)6-7-17-15(12)19/h1-5,8H,6-7,9H2,(H,17,19)
Standard InChI Key: FMUAFDSEYCJYKD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 272.28 | Molecular Weight (Monoisotopic): 272.0961 | AlogP: 2.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.82 | CX Basic pKa: 1.74 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -1.14 |
| 1. Turlington M, Malosh C, Jacobs J, Manka JT, Noetzel MJ, Vinson PN, Jadhav S, Herman EJ, Lavreysen H, Mackie C, Bartolomé-Nebreda JM, Conde-Ceide S, Martín-Martín ML, Tong HM, López S, MacDonald GJ, Steckler T, Daniels JS, Weaver CD, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Stauffer SR.. (2014) Tetrahydronaphthyridine and dihydronaphthyridinone ethers as positive allosteric modulators of the metabotropic glutamate receptor 5 (mGlu₅)., 57 (13): [PMID:24914612] [10.1021/jm500259z] |
Source(1):
