| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1204046
Max Phase: Preclinical
Molecular Formula: C21H31ClN2O2
Molecular Weight: 342.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCCCC1
Standard InChI: InChI=1S/C21H30N2O2.ClH/c24-20-15-18-7-3-2-6-17(18)14-19(20)22-12-8-16(9-13-22)21(25)23-10-4-1-5-11-23;/h2-3,6-7,16,19-20,24H,1,4-5,8-15H2;1H/t19-,20-;/m1./s1
Standard InChI Key: AGFBAKUPGLJNNC-GZJHNZOKSA-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: 342.48 | Molecular Weight (Monoisotopic): 342.2307 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.78 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 2.24 | CX LogD: 0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: -0.29 |
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):