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ID: ALA541895
Max Phase: Preclinical
Molecular Formula: C16H24ClN
Molecular Weight: 229.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@H](c2ccccc2)[C@H]2CCCCN2C1.Cl
Standard InChI: InChI=1S/C16H23N.ClH/c1-13-11-15(14-7-3-2-4-8-14)16-9-5-6-10-17(16)12-13;/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3;1H/t13-,15+,16+;/m0./s1
Standard InChI Key: QQTXLTPHSYWORY-QALYCTJVSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 229.37 | Molecular Weight (Monoisotopic): 229.1830 | AlogP: 3.66 | #Rotatable Bonds: 1 |
| 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: 10.14 | CX LogP: 3.81 | CX LogD: 1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: 0.48 |
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] |
