| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278126
Max Phase: Preclinical
Molecular Formula: C19H17N3O4S2
Molecular Weight: 415.50
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2scnc2c1)C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
Standard InChI: InChI=1S/C19H17N3O4S2/c23-19(21-14-1-4-18-16(8-14)20-11-27-18)13-9-22(10-13)28(24,25)15-2-3-17-12(7-15)5-6-26-17/h1-4,7-8,11,13H,5-6,9-10H2,(H,21,23)
Standard InChI Key: PLHVGZLEUSFQKM-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M5 4677 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 415.50 | Molecular Weight (Monoisotopic): 415.0660 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 2.27 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -2.20 |
References
| 1. Orsi DL, Felts AS, Rodriguez AL, Vinson PN, Cho HP, Chang S, Blobaum AL, Niswender CM, Conn PJ, Jones CK, Lindsley CW, Han C.. (2022) Discovery of a potent M5 antagonist with improved clearance profile. Part 2: Pyrrolidine amide-based antagonists., 78 [PMID:36228968] [10.1016/j.bmcl.2022.129021] |
Source
Source(1):