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ID: ALA220195
Max Phase: Preclinical
Molecular Formula: C14H17Cl2NO2
Molecular Weight: 302.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCCCN1
Standard InChI: InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3
Standard InChI Key: JUKMAYKVHWKRKY-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: 302.20 | Molecular Weight (Monoisotopic): 301.0636 | AlogP: 3.39 | #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: 9.00 | CX LogP: 3.46 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -0.22 |
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):