ID: ALA4214216
Chembl Id: CHEMBL4214216
PubChem CID: 118400860
Max Phase: Preclinical
Molecular Formula: C20H13F2N5O
Molecular Weight: 377.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(F)cn1)c1cc(C(F)c2cncnc2)cc2cccnc12
Standard InChI: InChI=1S/C20H13F2N5O/c21-15-3-4-17(26-10-15)27-20(28)16-7-13(6-12-2-1-5-25-19(12)16)18(22)14-8-23-11-24-9-14/h1-11,18H,(H,26,27,28)
Standard InChI Key: NOAATVRULKQPJW-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: 377.35 | Molecular Weight (Monoisotopic): 377.1088 | AlogP: 3.87 | #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: 13.82 | CX Basic pKa: 2.87 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.53 |
| 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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