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ID: ALA391864
Max Phase: Preclinical
Molecular Formula: C16H20FNO2
Molecular Weight: 277.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)c(F)c1)N2
Standard InChI: InChI=1S/C16H20FNO2/c1-9-3-4-10(7-13(9)17)12-8-11-5-6-14(18-11)15(12)16(19)20-2/h3-4,7,11-12,14-15,18H,5-6,8H2,1-2H3/t11-,12+,14-,15+/m1/s1
Standard InChI Key: QDZIBQWKRRRXAL-OSRDXIQISA-N
Associated Targets(Human)
Monoamine transporters; Norepinephrine & dopamine 216 Activities
Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Serotonin and norepinephrine transporters (SERT/NET) 90 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: 277.34 | Molecular Weight (Monoisotopic): 277.1478 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 2.78 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: 0.37 |
References
| 1. Zeng F, Stehouwer JS, Jarkas N, Voll RJ, Williams L, Camp VM, Votaw JR, Owens MJ, Kilts CD, Nemeroff CB, Goodman MM.. (2007) Synthesis and biological evaluation of 2beta,3alpha-(substituted phenyl)nortropanes as potential norepinephrine transporter imaging agents., 17 (11): [PMID:17446069] [10.1016/j.bmcl.2007.03.056] |
Source
Source(1):