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ID: ALA2346996
Max Phase: Preclinical
Molecular Formula: C21H24FNO2
Molecular Weight: 341.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [18F]CCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
Standard InChI: InChI=1S/C21H24FNO2/c22-11-14-24-19-7-5-17(6-8-19)15-23-12-9-21(10-13-23)20-4-2-1-3-18(20)16-25-21/h1-8H,9-16H2/i22-1
Standard InChI Key: QRRJVIRIZGJWKM-KVTPGWOSSA-N
Associated Targets(non-human)
Hippocampus 432 Activities
Cortex 245 Activities
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Brain 4203 Activities
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Rattus norvegicus 775804 Activities
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Cerebellum 218 Activities
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Hypothalamus 111 Activities
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Thalamus 58 Activities
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Midbrain 7 Activities
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Blood 1764 Activities
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Spleen 906 Activities
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Kidney 1278 Activities
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Lung 1108 Activities
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Heart 1016 Activities
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Bone 344 Activities
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Muscle 539 Activities
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Intestine 514 Activities
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Stomach 551 Activities
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Liver 8163 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: 341.43 | Molecular Weight (Monoisotopic): 341.1791 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.60 | CX LogP: 3.32 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.82 | Np Likeness Score: -0.63 |
References
| 1. Li Y, Wang X, Zhang J, Deuther-Conrad W, Xie F, Zhang X, Liu J, Qiao J, Cui M, Steinbach J, Brust P, Liu B, Jia H.. (2013) Synthesis and evaluation of novel (18)F-labeled spirocyclic piperidine derivatives as σ1 receptor ligands for positron emission tomography imaging., 56 (9): [PMID:23566245] [10.1021/jm301734g] |
Source
Source(1):