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ID: ALA553859
Max Phase: Preclinical
Molecular Formula: C15H24ClNO
Molecular Weight: 233.35
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Threo-N-Ethylritalinol HCl
Synonyms from Alternative Forms(1):
Canonical SMILES: CCN1CCCC[C@@H]1[C@H](CO)c1ccccc1.Cl
Standard InChI: InChI=1S/C15H23NO.ClH/c1-2-16-11-7-6-10-15(16)14(12-17)13-8-4-3-5-9-13;/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3;1H/t14-,15-;/m1./s1
Standard InChI Key: SXBGSGKJIAMWDZ-CTHHTMFSSA-N
Associated Targets(non-human)
Dopamine transporter 6071 Activities
Norepinephrine transporter 2222 Activities
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Serotonin transporter 6087 Activities
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Monoamine transporters; serotonin & dopamine 1148 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: 233.35 | Molecular Weight (Monoisotopic): 233.1780 | AlogP: 2.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.47 | 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: 9.68 | CX LogP: 2.44 | CX LogD: 0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: 0.14 |
References
| 1. Kim DI, Deutsch HM, Ye X, Schweri MM.. (2007) Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate., 50 (11): [PMID:17489581] [10.1021/jm061354p] |
Source
Source(1):