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ID: ALA2314423
Max Phase: Preclinical
Molecular Formula: C21H25FN2O3
Molecular Weight: 372.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [17F]CCOc1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
Standard InChI: InChI=1S/C21H25FN2O3/c22-7-12-25-19-4-1-17(2-5-19)14-23-8-10-24(11-9-23)15-18-3-6-20-21(13-18)27-16-26-20/h1-6,13H,7-12,14-16H2/i22-2
Standard InChI Key: OFQFONYTNJTAFZ-ONBQKKEBSA-N
Associated Targets(non-human)
Brain 4203 Activities
Thalamus 58 Activities
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Hypothalamus 111 Activities
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Midbrain 7 Activities
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Cortex 245 Activities
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Cerebellum 218 Activities
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Striatum 335 Activities
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Bone 344 Activities
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Mus musculus 284745 Activities
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Stomach 551 Activities
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Muscle 539 Activities
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Kidney 1278 Activities
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Lung 1108 Activities
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Spleen 906 Activities
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Liver 8163 Activities
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Heart 1016 Activities
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Blood 1764 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: 372.44 | Molecular Weight (Monoisotopic): 372.1849 | AlogP: 3.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.35 | CX LogP: 3.15 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.85 |
References
| 1. Wang X, Li Y, Deuther-Conrad W, Xie F, Chen X, Cui MC, Zhang XJ, Zhang JM, Steinbach J, Brust P, Liu BL, Jia HM.. (2013) Synthesis and biological evaluation of ¹⁸F labeled fluoro-oligo-ethoxylated 4-benzylpiperazine derivatives for sigma-1 receptor imaging., 21 (1): [PMID:23199475] [10.1016/j.bmc.2012.10.038] |
Source
Source(1):