ID: ALA1765599
Chembl Id: CHEMBL1765599
PubChem CID: 54583277
Max Phase: Preclinical
Molecular Formula: C15H22ClNO2
Molecular Weight: 283.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
Standard InChI: InChI=1S/C15H22ClNO2/c1-5-17-11(2)15(18,19-10-14(17,3)4)12-7-6-8-13(16)9-12/h6-9,11,18H,5,10H2,1-4H3/t11-,15+/m0/s1
Standard InChI Key: VNRFZHXTMQEXQW-XHDPSFHLSA-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: 283.80 | Molecular Weight (Monoisotopic): 283.1339 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.74 | CX Basic pKa: 6.44 | CX LogP: 3.64 | CX LogD: 3.59 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.91 | Np Likeness Score: 0.11 |
| 1. 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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