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ID: ALA465057
Max Phase: Preclinical
Molecular Formula: C33H36N2O4
Molecular Weight: 524.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2C[C@H](c3ccccc3)CN(CCCc3ccccc3)C2)C1=O
Standard InChI: InChI=1S/C33H36N2O4/c1-24-19-31(36)35(32(24)37)30-17-9-8-16-29(30)33(38)39-23-26-20-28(27-14-6-3-7-15-27)22-34(21-26)18-10-13-25-11-4-2-5-12-25/h2-9,11-12,14-17,24,26,28H,10,13,18-23H2,1H3/t24?,26-,28+/m1/s1
Standard InChI Key: HEKQABCBYYCZHJ-FKJWPSLMSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor subunit alpha-7 10 Activities
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Neuronal acetylcholine receptor subunit alpha-3 7 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: 524.66 | Molecular Weight (Monoisotopic): 524.2675 | AlogP: 5.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.92 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.01 | CX LogP: 5.92 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -0.06 |
References
| 1. Huang J, Orac CM, McKay S, McKay DB, Bergmeier SC.. (2008) The synthesis of 5-substituted ring E analogs of methyllycaconitine via the Suzuki-Miyaura cross-coupling reaction., 16 (7): [PMID:18272373] [10.1016/j.bmc.2008.01.050] |
| 2. Henderson BJ, Orac CM, Maciagiewicz I, Bergmeier SC, McKay DB.. (2012) 3D-QSAR and 3D-QSSR models of negative allosteric modulators facilitate the design of a novel selective antagonist of human α4β2 neuronal nicotinic acetylcholine receptors., 22 (4): [PMID:22285942] [10.1016/j.bmcl.2011.11.051] |
Source
Source(1):