ID: ALA4214288
Chembl Id: CHEMBL4214288
PubChem CID: 118378691
Max Phase: Preclinical
Molecular Formula: C20H12FN5O2
Molecular Weight: 373.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1cncnc1)c1cc(C(=O)Nc2ccc(F)cn2)c2ncccc2c1
Standard InChI: InChI=1S/C20H12FN5O2/c21-15-3-4-17(25-10-15)26-20(28)16-7-13(6-12-2-1-5-24-18(12)16)19(27)14-8-22-11-23-9-14/h1-11H,(H,25,26,28)
Standard InChI Key: RUABZPGRDIJZHR-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: 373.35 | Molecular Weight (Monoisotopic): 373.0975 | AlogP: 3.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.45 | CX Basic pKa: 2.48 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.36 |
| 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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