| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220906
Max Phase: Preclinical
Molecular Formula: C22H23N3O4S2
Molecular Weight: 457.58
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@H](C(=O)Nc2ccc3scnc3c2)CCN1S(=O)(=O)c1ccc2c(c1)CCO2
Standard InChI: InChI=1S/C22H23N3O4S2/c1-14-10-16(22(26)24-17-2-5-21-19(12-17)23-13-30-21)6-8-25(14)31(27,28)18-3-4-20-15(11-18)7-9-29-20/h2-5,11-14,16H,6-10H2,1H3,(H,24,26)/t14-,16-/m1/s1
Standard InChI Key: DCPILYNBCOWLNF-GDBMZVCRSA-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: 457.58 | Molecular Weight (Monoisotopic): 457.1130 | AlogP: 3.66 | #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: 13.52 | CX Basic pKa: 2.27 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.88 |
References
| 1. Capstick RA, Whomble D, Orsi DL, Felts AS, Rodriguez AL, Vinson PN, 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 1: Piperidine amide-based antagonists., 76 [PMID:36113671] [10.1016/j.bmcl.2022.128988] |
Source
Source(1):