| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1204037
Max Phase: Preclinical
Molecular Formula: C20H23BrClNO2S
Molecular Weight: 420.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(c1ccc(Br)s1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
Standard InChI: InChI=1S/C20H22BrNO2S.ClH/c21-19-6-5-18(25-19)20(24)13-7-9-22(10-8-13)16-11-14-3-1-2-4-15(14)12-17(16)23;/h1-6,13,16-17,23H,7-12H2;1H/t16-,17-;/m1./s1
Standard InChI Key: YALMHIXOMICQMN-GBNZRNLASA-N
Associated Targets(non-human)
Vesicular acetylcholine transporter 105 Activities
Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 420.37 | Molecular Weight (Monoisotopic): 419.0555 | AlogP: 3.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 4.35 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -0.14 |
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):