ID: ALA1173275
Chembl Id: CHEMBL1173275
PubChem CID: 46837648
Max Phase: Preclinical
Molecular Formula: C13H18FNO2
Molecular Weight: 239.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
Standard InChI: InChI=1S/C13H18FNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
Standard InChI Key: NNTJAYKRPQPBCZ-TVQRCGJNSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 239.29 | Molecular Weight (Monoisotopic): 239.1322 | AlogP: 1.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.72 | CX Basic pKa: 7.58 | CX LogP: 2.44 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: 0.18 |
| 1. Lukas RJ, Muresan AZ, Damaj MI, Blough BE, Huang X, Navarro HA, Mascarella SW, Eaton JB, Marxer-Miller SK, Carroll FI.. (2010) Synthesis and characterization of in vitro and in vivo profiles of hydroxybupropion analogues: aids to smoking cessation., 53 (12): [PMID:20509659] [10.1021/jm1003232] |
| 2. Carroll FI, Muresan AZ, Blough BE, Navarro HA, Mascarella SW, Eaton JB, Huang X, Damaj MI, Lukas RJ.. (2011) Synthesis of 2-(substituted phenyl)-3,5,5-trimethylmorpholine analogues and their effects on monoamine uptake, nicotinic acetylcholine receptor function, and behavioral effects of nicotine., 54 (5): [PMID:21319801] [10.1021/jm1014555] |
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