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ID: ALA5271628
Max Phase: Preclinical
Molecular Formula: C28H38N2O3
Molecular Weight: 450.62
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(O)CCN(C(=O)C3(c4ccccc4)CCCCC3)CC2CN(C)C)c1
Standard InChI: InChI=1S/C28H38N2O3/c1-29(2)20-24-21-30(18-17-28(24,32)23-13-10-14-25(19-23)33-3)26(31)27(15-8-5-9-16-27)22-11-6-4-7-12-22/h4,6-7,10-14,19,24,32H,5,8-9,15-18,20-21H2,1-3H3
Standard InChI Key: XAWZDTQURCKDAK-UHFFFAOYSA-N
Associated Targets(Human)
Delta opioid receptor 15096 Activities
Kappa opioid receptor 16155 Activities
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Associated Targets(non-human)
Mu opioid receptor 1674 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 450.62 | Molecular Weight (Monoisotopic): 450.2882 | AlogP: 4.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.01 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.71 | CX Basic pKa: 8.76 | CX LogP: 4.04 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.72 | Np Likeness Score: -0.46 |
References
| 1. Huang H, Li X, Xie P, Li X, Xu X, Qian Y, Yuan C, Meng X, Chai J, Chen J, Liu J, Wang W, Li W, Wang Y, Fu W, Liu J.. (2021) Discovery, Structure-Activity Relationship, and Mechanistic Studies of 1-((3R,4S)-3-((Dimethylamino)methyl)-4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl)-2-(2,4,5-trifluorophenyl)ethan-1-one as a Novel Potent Analgesic., 64 (13.0): [PMID:34152138] [10.1021/acs.jmedchem.1c00722] |
Source
Source(1):