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ID: ALA541898
Max Phase: Preclinical
Molecular Formula: C15H20ClNO
Molecular Weight: 229.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C1CC[C@H](c2ccccc2)[C@H]2CCCCN12
Standard InChI: InChI=1S/C15H19NO.ClH/c17-15-10-9-13(12-6-2-1-3-7-12)14-8-4-5-11-16(14)15;/h1-3,6-7,13-14H,4-5,8-11H2;1H/t13-,14-;/m1./s1
Standard InChI Key: QFJINAGKKNSIHH-DTPOWOMPSA-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: 229.32 | Molecular Weight (Monoisotopic): 229.1467 | AlogP: 2.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: 0.31 |
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] |
