ID: ALA4218025
Chembl Id: CHEMBL4218025
PubChem CID: 145970501
Max Phase: Preclinical
Molecular Formula: C22H17F2N5O
Molecular Weight: 405.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
Standard InChI: InChI=1S/C22H17F2N5O/c1-2-17-6-3-7-19(28-17)29-21(30)18-10-15(9-14-5-4-8-27-20(14)18)22(23,24)16-11-25-13-26-12-16/h3-13H,2H2,1H3,(H,28,29,30)
Standard InChI Key: HEUCNNISZPLMTE-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: 405.41 | Molecular Weight (Monoisotopic): 405.1401 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| 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: 3.39 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.42 |
| 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] |
Source(1):
