ID: ALA1172929
Chembl Id: CHEMBL1172929
Cas Number: 192374-15-5
PubChem CID: 9943908
Max Phase: Preclinical
Molecular Formula: C13H18ClNO2
Molecular Weight: 255.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1
Standard InChI: InChI=1S/C13H18ClNO2/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+/m1/s1
Standard InChI Key: RCOBKSKAZMVBHT-RNCFNFMXSA-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: 255.75 | Molecular Weight (Monoisotopic): 255.1026 | AlogP: 2.27 | #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: 10.75 | CX Basic pKa: 7.61 | CX LogP: 2.90 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: 0.27 |
| 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] |
| 3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
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