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ID: ALA241229
Max Phase: Preclinical
Molecular Formula: C17H21FN2OS
Molecular Weight: 320.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)Cc1cc(OCC[18F])ccc1Sc1ccccc1N
Standard InChI: InChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3/i18-1
Standard InChI Key: PWAQSKSFOYUNMV-SQZVAGKESA-N
Associated Targets(non-human)
Skin 122 Activities
Blood 1237 Activities
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Pancreas 215 Activities
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Liver 4264 Activities
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Heart 1007 Activities
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Lung 635 Activities
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Kidney 678 Activities
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Spleen 303 Activities
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Hypothalamus 111 Activities
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Cerebellum 218 Activities
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Muscle 343 Activities
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Bone 232 Activities
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Brain 4256 Activities
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Hippocampus 432 Activities
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Cortex 245 Activities
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Striatum 335 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: 320.43 | Molecular Weight (Monoisotopic): 320.1359 | AlogP: 3.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 3.32 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.02 |
References
| 1. Parhi AK, Wang JL, Oya S, Choi SR, Kung MP, Kung HF.. (2007) 2-(2'-((dimethylamino)methyl)-4'-(fluoroalkoxy)-phenylthio)benzenamine derivatives as serotonin transporter imaging agents., 50 (26): [PMID:18052090] [10.1021/jm070685e] |
Source
Source(1):