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ID: ALA1203942
Max Phase: Preclinical
Molecular Formula: C16H24ClNO
Molecular Weight: 245.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
Standard InChI: InChI=1S/C16H23NO.ClH/c1-18-15-10-12-17-11-6-5-9-14(17)16(15)13-7-3-2-4-8-13;/h2-4,7-8,14-16H,5-6,9-12H2,1H3;1H/t14-,15-,16-;/m1./s1
Standard InChI Key: WDSMSCHEQIXUJD-UDHFTORSSA-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: 245.37 | Molecular Weight (Monoisotopic): 245.1780 | AlogP: 3.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.55 | CX LogP: 2.67 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: 0.54 |
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] |
