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ID: ALA5091124
Max Phase: Preclinical
Molecular Formula: C19H25F2N
Molecular Weight: 305.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(C)(F)F)cc13
Standard InChI: InChI=1S/C19H25F2N/c1-18(20,21)14-7-6-13-11-17-15-5-3-4-8-19(15,16(13)12-14)9-10-22(17)2/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,19+/m1/s1
Standard InChI Key: GDTQGQQSMOOSMP-AYBZRNKSSA-N
Associated Targets(Human)
Norepinephrine transporter 10102 Activities
Serotonin transporter 12625 Activities
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Glutamate [NMDA] receptor 933 Activities
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Sigma intracellular receptor 2 973 Activities
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Sigma opioid receptor 6358 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 305.41 | Molecular Weight (Monoisotopic): 305.1955 | AlogP: 4.49 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.87 | CX LogP: 4.29 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 0.89 |
References
| 1. Sorrentino JP, Altman RA.. (2022) Fluoroalkylation of Dextromethorphan Improves CNS Exposure and Metabolic Stability., 13 (4.0): [PMID:35450379] [10.1021/acsmedchemlett.2c00055] |
Source
Source(1):