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ID: ALA537430
Max Phase: Preclinical
Molecular Formula: C15H24ClN
Molecular Weight: 217.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCCC[C@@H]1[C@H](C)c1ccccc1.Cl
Standard InChI: InChI=1S/C15H23N.ClH/c1-3-16-12-8-7-11-15(16)13(2)14-9-5-4-6-10-14;/h4-6,9-10,13,15H,3,7-8,11-12H2,1-2H3;1H/t13-,15-;/m1./s1
Standard InChI Key: AMYYJMGXYWKTED-SWYZXDRTSA-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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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: 217.36 | Molecular Weight (Monoisotopic): 217.1830 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.17 | CX LogP: 3.84 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: 0.36 |
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):