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ID: ALA387117
Max Phase: Preclinical
Molecular Formula: C17H25Cl2N
Molecular Weight: 314.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(c1ccc(Cl)c(Cl)c1)C1CCCCN1C
Standard InChI: InChI=1S/C17H25Cl2N/c1-12(2)10-14(17-6-4-5-9-20(17)3)13-7-8-15(18)16(19)11-13/h7-8,11-12,14,17H,4-6,9-10H2,1-3H3
Standard InChI Key: FRKGVKAPAMAQSO-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: 314.30 | Molecular Weight (Monoisotopic): 313.1364 | AlogP: 5.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 5.86 | CX LogD: 4.28 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -0.05 |
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):