| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1204052
Max Phase: Preclinical
Molecular Formula: C21H32ClN3O2
Molecular Weight: 357.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)N3CCCCC3)CC1)C2
Standard InChI: InChI=1S/C21H31N3O2.ClH/c22-18-6-4-5-16-13-19(20(25)14-17(16)18)23-11-7-15(8-12-23)21(26)24-9-2-1-3-10-24;/h4-6,15,19-20,25H,1-3,7-14,22H2;1H/t19-,20-;/m1./s1
Standard InChI Key: NYUOWXQOGWQNRS-GZJHNZOKSA-N
Associated Targets(non-human)
Vesicular acetylcholine transporter 105 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: 357.50 | Molecular Weight (Monoisotopic): 357.2416 | AlogP: 1.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.80 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 1.41 | CX LogD: -0.33 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.11 |
References
| 1. Efange SM, Khare AB, von Hohenberg K, Mach RH, Parsons SM, Tu Z.. (2010) Synthesis and in vitro biological evaluation of carbonyl group-containing inhibitors of vesicular acetylcholine transporter., 53 (7): [PMID:20218624] [10.1021/jm9017916] |
Source
Source(1):