| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1782074
Max Phase: Preclinical
Molecular Formula: C17H22N2O8
Molecular Weight: 172.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(#C[C@H]1CCCN1)c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
Standard InChI: InChI=1S/C11H12N2.C6H10O8/c1-3-10(9-12-7-1)5-6-11-4-2-8-13-11;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1,3,7,9,11,13H,2,4,8H2;1-4,7-10H,(H,11,12)(H,13,14)/t11-;1-,2+,3+,4-/m1./s1
Standard InChI Key: WFMCRIANBABPQC-DHHYICGYSA-N
Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha-4/beta-2 112 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 29 Activities
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Neuronal acetylcholine receptor subunit alpha-6/beta-2 16 Activities
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Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 22 Activities
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Neuronal acetylcholine receptor subunit alpha-3/beta-4 25 Activities
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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 |
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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: 172.23 | Molecular Weight (Monoisotopic): 172.1000 | AlogP: 1.19 | #Rotatable Bonds: 0 |
| Polar Surface Area: 24.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: 1.25 | CX LogD: -0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.59 | Np Likeness Score: -0.44 |
References
| 1. Breining SR, Bencherif M, Grady SR, Whiteaker P, Marks MJ, Wageman CR, Lester HA, Yohannes D.. (2009) Evaluation of structurally diverse neuronal nicotinic receptor ligands for selectivity at the alpha6( *) subtype., 19 (15): [PMID:19560354] [10.1016/j.bmcl.2009.05.085] |
Source
Source(1):