| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216322
Max Phase: Preclinical
Molecular Formula: C20H19FN2O2
Molecular Weight: 338.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2ccc3nc(C)cc(C)c3c2)cc1F
Standard InChI: InChI=1S/C20H19FN2O2/c1-12-8-13(2)23-18-6-5-15(10-16(12)18)20(24)22-11-14-4-7-19(25-3)17(21)9-14/h4-10H,11H2,1-3H3,(H,22,24)
Standard InChI Key: PMRJVLFDFOIIDK-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor M4 559 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 338.38 | Molecular Weight (Monoisotopic): 338.1431 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 3.56 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.70 |
References
| 1. Long MF, Engers JL, Chang S, Zhan X, Weiner RL, Luscombe VB, Rodriguez AL, Cho HP, Niswender CM, Bridges TM, Conn PJ, Engers DW, Lindsley CW.. (2017) Discovery of a novel 2,4-dimethylquinoline-6-carboxamide M4 positive allosteric modulator (PAM) chemotype via scaffold hopping., 27 (22): [PMID:29037946] [10.1016/j.bmcl.2017.10.016] |
Source
Source(1):