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ID: ALA218193
Max Phase: Preclinical
Molecular Formula: C19H31N
Molecular Weight: 273.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(c1ccc(C(C)C)cc1)C1CCCCN1
Standard InChI: InChI=1S/C19H31N/c1-14(2)13-18(19-7-5-6-12-20-19)17-10-8-16(9-11-17)15(3)4/h8-11,14-15,18-20H,5-7,12-13H2,1-4H3
Standard InChI Key: OYPZJIHQZRPSNC-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: 273.46 | Molecular Weight (Monoisotopic): 273.2456 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.33 | CX LogP: 5.52 | CX LogD: 2.76 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.38 |
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):