ID: ALA4217518
Chembl Id: CHEMBL4217518
PubChem CID: 118400863
Max Phase: Preclinical
Molecular Formula: C21H16FN5O2
Molecular Weight: 389.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(c1cncnc1)c1cc(C(=O)Nc2ccc(F)cn2)c2ncccc2c1
Standard InChI: InChI=1S/C21H16FN5O2/c1-29-20(15-9-23-12-24-10-15)14-7-13-3-2-6-25-19(13)17(8-14)21(28)27-18-5-4-16(22)11-26-18/h2-12,20H,1H3,(H,26,27,28)
Standard InChI Key: WUZGFXKMODQFLF-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: 389.39 | Molecular Weight (Monoisotopic): 389.1288 | AlogP: 3.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.85 | CX Basic pKa: 2.88 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.40 |
| 1. Felts AS, Rodriguez AL, Morrison RD, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Conn PJ, Lindsley CW, Emmitte KA.. (2018) Discovery of 6-(pyrimidin-5-ylmethyl)quinoline-8-carboxamide negative allosteric modulators of metabotropic glutamate receptor subtype 5., 28 (10): [PMID:29705142] [10.1016/j.bmcl.2018.04.053] |
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