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ID: ALA218894
Max Phase: Preclinical
Molecular Formula: C17H27NO
Molecular Weight: 261.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(CC(C)C)C2CCCCN2)cc1
Standard InChI: InChI=1S/C17H27NO/c1-13(2)12-16(17-6-4-5-11-18-17)14-7-9-15(19-3)10-8-14/h7-10,13,16-18H,4-6,11-12H2,1-3H3
Standard InChI Key: HWQHDSKQNMHWMT-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine transporter 10535 Activities
Serotonin transporter 12625 Activities
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Norepinephrine transporter 10102 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: 261.41 | Molecular Weight (Monoisotopic): 261.2093 | AlogP: 3.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.31 | CX LogP: 4.11 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: 0.44 |
References
| 1. Froimowitz M, Gu Y, Dakin LA, Nagafuji PM, Kelley CJ, Parrish D, Deschamps JR, Janowsky A.. (2007) Slow-onset, long-duration, alkyl analogues of methylphenidate with enhanced selectivity for the dopamine transporter., 50 (2): [PMID:17228864] [10.1021/jm0608614] |
| 2. Froimowitz M, Gu Y, Dakin LA, Nagafuji PM, Kelley CJ, Parrish D, Deschamps JR, Janowsky A.. (2007) Slow-onset, long-duration, alkyl analogues of methylphenidate with enhanced selectivity for the dopamine transporter., 50 (2): [PMID:17228864] [10.1021/jm0608614] |
Source
Source(1):