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ID: ALA394157
Max Phase: Preclinical
Molecular Formula: C17H21NO2
Molecular Weight: 271.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=Cc1ccc([C@@H]2C[C@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1
Standard InChI: InChI=1S/C17H21NO2/c1-3-11-4-6-12(7-5-11)14-10-13-8-9-15(18-13)16(14)17(19)20-2/h3-7,13-16,18H,1,8-10H2,2H3/t13-,14+,15-,16+/m1/s1
Standard InChI Key: KHYFCJWXLVZFLY-QXSJWSMHSA-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: 271.36 | Molecular Weight (Monoisotopic): 271.1572 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| 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: 2.86 | CX LogD: 0.38 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: 1.24 |
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):