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ID: ALA3094072
Max Phase: Preclinical
Molecular Formula: C18H28N2O5
Molecular Weight: 236.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C14H24N2O.C4H4O4/c17-14(6-11-3-1-2-4-11)16-9-12-5-13(10-16)8-15-7-12;5-3(6)1-2-4(7)8/h11-13,15H,1-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12-,13+;
Standard InChI Key: JVAJFYLNHJNFTM-KJSAPPNASA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta 71 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3557 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
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Properties
| Molecular Weight: 236.36 | Molecular Weight (Monoisotopic): 236.1889 | AlogP: 1.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 0.91 | CX LogD: -1.80 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.48 |
References
| 1. Eibl C, Tomassoli I, Munoz L, Stokes C, Papke RL, Gündisch D.. (2013) The 3,7-diazabicyclo[3.3.1]nonane scaffold for subtype selective nicotinic acetylcholine receptor (nAChR) ligands. Part 1: the influence of different hydrogen bond acceptor systems on alkyl and (hetero)aryl substituents., 21 (23): [PMID:24156938] [10.1016/j.bmc.2013.09.059] |
Source
Source(1):