| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4442125
Max Phase: Preclinical
Molecular Formula: C22H23FN4O
Molecular Weight: 378.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1
Standard InChI: InChI=1S/C22H23FN4O/c23-19-6-4-16(5-7-19)15-28-20-3-1-2-18(12-20)21-13-27(25-24-21)22-14-26-10-8-17(22)9-11-26/h1-7,12-13,17,22H,8-11,14-15H2/t22-/m1/s1
Standard InChI Key: KBCGDBMDBJDDGG-JOCHJYFZSA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 Activities
Acetylcholine receptor protein alpha chain 98 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 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: Unknown | 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 |
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Properties
| Molecular Weight: 378.45 | Molecular Weight (Monoisotopic): 378.1856 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.18 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 4.14 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.24 |
References
| 1. Sarasamkan J, Scheunemann M, Apaijai N, Palee S, Parichatikanond W, Arunrungvichian K, Fischer S, Chattipakorn S, Deuther-Conrad W, Schüürmann G, Brust P, Vajragupta O.. (2016) Varying Chirality Across Nicotinic Acetylcholine Receptor Subtypes: Selective Binding of Quinuclidine Triazole Compounds., 7 (10): [PMID:27774124] [10.1021/acsmedchemlett.6b00146] |
Source
Source(1):