| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1204040
Max Phase: Preclinical
Molecular Formula: C22H26BrClN2O2
Molecular Weight: 429.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)cc3)CC1)[C@H](O)C2
Standard InChI: InChI=1S/C22H25BrN2O2.ClH/c23-17-6-4-14(5-7-17)22(27)15-8-10-25(11-9-15)20-13-18-16(12-21(20)26)2-1-3-19(18)24;/h1-7,15,20-21,26H,8-13,24H2;1H/t20-,21-;/m1./s1
Standard InChI Key: MAIPMNZOAYZWFK-MUCZFFFMSA-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: 429.36 | Molecular Weight (Monoisotopic): 428.1099 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.56 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.59 | CX LogP: 3.44 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: 0.06 |
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):