ID: ALA4207392
Chembl Id: CHEMBL4207392
PubChem CID: 118400862
Max Phase: Preclinical
Molecular Formula: C20H12F3N5O
Molecular Weight: 395.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(F)cn1)c1cc(C(F)(F)c2cncnc2)cc2cccnc12
Standard InChI: InChI=1S/C20H12F3N5O/c21-15-3-4-17(27-10-15)28-19(29)16-7-13(6-12-2-1-5-26-18(12)16)20(22,23)14-8-24-11-25-9-14/h1-11H,(H,27,28,29)
Standard InChI Key: SSEBXTYNQCKMOP-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: 395.34 | Molecular Weight (Monoisotopic): 395.0994 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.65 | CX Basic pKa: 2.83 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.44 |
| 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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