| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214822
Max Phase: Preclinical
Molecular Formula: C22H25N5O2
Molecular Weight: 391.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(OC(C)C)cn4)C3)ccc2n1
Standard InChI: InChI=1S/C22H25N5O2/c1-13(2)29-18-9-23-22(24-10-18)27-11-17(12-27)26-21(28)16-5-6-20-19(8-16)14(3)7-15(4)25-20/h5-10,13,17H,11-12H2,1-4H3,(H,26,28)
Standard InChI Key: RFZUNTGHEKPKHH-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: 391.48 | Molecular Weight (Monoisotopic): 391.2008 | AlogP: 3.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.62 | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.50 |
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):