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ID: ALA235569
Max Phase: Preclinical
Molecular Formula: C16H21NO2
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2
Standard InChI: InChI=1S/C16H21NO2/c1-10-3-5-11(6-4-10)13-9-12-7-8-14(17-12)15(13)16(18)19-2/h3-6,12-15,17H,7-9H2,1-2H3/t12-,13+,14-,15+/m1/s1
Standard InChI Key: YUMUSCBAOZYAIX-BARDWOONSA-N
Associated Targets(Human)
Norepinephrine transporter 10102 Activities
Serotonin transporter 12625 Activities
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Dopamine transporter 10535 Activities
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Serotonin and norepinephrine transporters (SERT/NET) 90 Activities
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Monoamine transporters; Norepinephrine & dopamine 216 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: 259.35 | Molecular Weight (Monoisotopic): 259.1572 | AlogP: 2.39 | #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: 9.97 | CX LogP: 2.64 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: 0.94 |
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):