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ID: ALA553921
Max Phase: Preclinical
Molecular Formula: C15H22ClNO
Molecular Weight: 231.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
Standard InChI: InChI=1S/C15H21NO.ClH/c17-14-9-11-16-10-5-4-8-13(16)15(14)12-6-2-1-3-7-12;/h1-3,6-7,13-15,17H,4-5,8-11H2;1H/t13-,14-,15-;/m1./s1
Standard InChI Key: ZYCQOOTTYWMTMZ-RFMLDLTKSA-N
Associated Targets(non-human)
Dopamine transporter 6071 Activities
Serotonin transporter 6087 Activities
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Norepinephrine transporter 2222 Activities
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Monoamine transporters; serotonin & dopamine 1148 Activities
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Monoamine transporters; Norepininephrine & dopamine 561 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: 231.34 | Molecular Weight (Monoisotopic): 231.1623 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| 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: 9.26 | CX LogP: 2.03 | CX LogD: 0.18 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: 0.70 |
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):