ID: ALA4213642
Chembl Id: CHEMBL4213642
PubChem CID: 118400881
Max Phase: Preclinical
Molecular Formula: C20H17N5OS
Molecular Weight: 375.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1csc(NC(=O)c2cc(C(C)c3cncnc3)cc3cccnc23)n1
Standard InChI: InChI=1S/C20H17N5OS/c1-12-10-27-20(24-12)25-19(26)17-7-15(6-14-4-3-5-23-18(14)17)13(2)16-8-21-11-22-9-16/h3-11,13H,1-2H3,(H,24,25,26)
Standard InChI Key: ZWPZCBGYUSAISS-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: 375.46 | Molecular Weight (Monoisotopic): 375.1154 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.84 | CX Basic pKa: 3.00 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.79 |
| 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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