| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217458
Max Phase: Preclinical
Molecular Formula: C20H18F3N5O
Molecular Weight: 401.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2cc(C(=O)NC3CN(c4cnc(C(F)(F)F)cn4)C3)ccc2n1
Standard InChI: InChI=1S/C20H18F3N5O/c1-11-5-12(2)26-16-4-3-13(6-15(11)16)19(29)27-14-9-28(10-14)18-8-24-17(7-25-18)20(21,22)23/h3-8,14H,9-10H2,1-2H3,(H,27,29)
Standard InChI Key: TYRBYKDNCWHQQL-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: 401.39 | Molecular Weight (Monoisotopic): 401.1463 | AlogP: 3.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 3.07 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -1.65 |
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):