The store will not work correctly when cookies are disabled.
ID: ALA537652
Max Phase: Preclinical
Molecular Formula: C15H20Cl3NO
Molecular Weight: 300.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C15H19Cl2NO.ClH/c16-11-5-4-10(9-12(11)17)15-13-3-1-2-7-18(13)8-6-14(15)19;/h4-5,9,13-15,19H,1-3,6-8H2;1H/t13-,14-,15-;/m1./s1
Standard InChI Key: URABJMZZEPRJEN-RFMLDLTKSA-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: 300.23 | Molecular Weight (Monoisotopic): 299.0844 | AlogP: 3.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 3.24 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: 0.21 |
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] |
