ID: ALA4210178
Chembl Id: CHEMBL4210178
PubChem CID: 118400876
Max Phase: Preclinical
Molecular Formula: C20H17N5O2S
Molecular Weight: 391.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(c1cncnc1)c1cc(C(=O)Nc2nc(C)cs2)c2ncccc2c1
Standard InChI: InChI=1S/C20H17N5O2S/c1-12-10-28-20(24-12)25-19(26)16-7-14(6-13-4-3-5-23-17(13)16)18(27-2)15-8-21-11-22-9-15/h3-11,18H,1-2H3,(H,24,25,26)
Standard InChI Key: OAWPWGZGTSFNAS-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: 391.46 | Molecular Weight (Monoisotopic): 391.1103 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.67 | CX Basic pKa: 2.87 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.75 |
| 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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