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ID: ALA216736
Max Phase: Preclinical
Molecular Formula: C17H20INO2
Molecular Weight: 397.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(/C=C/I)c1)N2
Standard InChI: InChI=1S/C17H20INO2/c1-21-17(20)16-14(10-13-5-6-15(16)19-13)12-4-2-3-11(9-12)7-8-18/h2-4,7-9,13-16,19H,5-6,10H2,1H3/b8-7+/t13?,14-,15?,16+/m1/s1
Standard InChI Key: AHEMMEONOCHONP-DBUDALRPSA-N
Associated Targets(Human)
Serotonin transporter 12625 Activities
Dopamine transporter 10535 Activities
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Norepinephrine transporter 10102 Activities
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Monoamine transporters; serotonin & dopamine 417 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: 397.26 | Molecular Weight (Monoisotopic): 397.0539 | AlogP: 3.49 | #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: 9.96 | CX LogP: 3.43 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: 1.12 |
References
| 1. Stehouwer JS, Jarkas N, Zeng F, Voll RJ, Williams L, Owens MJ, Votaw JR, Goodman MM.. (2006) Synthesis, radiosynthesis, and biological evaluation of carbon-11 labeled 2beta-carbomethoxy-3beta-(3'-((Z)-2-haloethenyl)phenyl)nortropanes: candidate radioligands for in vivo imaging of the serotonin transporter with positron emission tomography., 49 (23): [PMID:17154506] [10.1021/jm060641q] |
Source
Source(1):