ID: ALA4213104
Chembl Id: CHEMBL4213104
PubChem CID: 145966503
Max Phase: Preclinical
Molecular Formula: C21H15F2N5O2
Molecular Weight: 407.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1
Standard InChI: InChI=1S/C21H15F2N5O2/c1-30-18-6-2-5-17(27-18)28-20(29)16-9-14(8-13-4-3-7-26-19(13)16)21(22,23)15-10-24-12-25-11-15/h2-12H,1H3,(H,27,28,29)
Standard InChI Key: UOBBQTAFLZYTTL-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: 407.38 | Molecular Weight (Monoisotopic): 407.1194 | AlogP: 3.82 | #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: 13.77 | CX Basic pKa: 2.86 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.37 |
| 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):
