ID: ALA4205012
Chembl Id: CHEMBL4205012
PubChem CID: 118400857
Max Phase: Preclinical
Molecular Formula: C19H13N5O2S
Molecular Weight: 375.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1csc(NC(=O)c2cc(C(=O)c3cncnc3)cc3cccnc23)n1
Standard InChI: InChI=1S/C19H13N5O2S/c1-11-9-27-19(23-11)24-18(26)15-6-13(5-12-3-2-4-22-16(12)15)17(25)14-7-20-10-21-8-14/h2-10H,1H3,(H,23,24,26)
Standard InChI Key: BSIXIFUAKHHHPI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 375.41 | Molecular Weight (Monoisotopic): 375.0790 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.28 | CX Basic pKa: 2.48 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.72 |
| 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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