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ID: ALA5282901
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O3
Molecular Weight: 402.92
Associated Items:
Representations
Canonical SMILES: CN(C)CC1CN(C(=O)Cc2ccccc2Cl)CCC1(O)c1cccc(O)c1
Standard InChI: InChI=1S/C22H27ClN2O3/c1-24(2)14-18-15-25(21(27)12-16-6-3-4-9-20(16)23)11-10-22(18,28)17-7-5-8-19(26)13-17/h3-9,13,18,26,28H,10-12,14-15H2,1-2H3
Standard InChI Key: VZKYGOFDBBGOOF-UHFFFAOYSA-N
Associated Targets(Human)
OPRD1 Tclin Delta opioid receptor (15096 Activities)
OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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Associated Targets(non-human)
Oprm1 Mu opioid receptor (1674 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: 402.92 | Molecular Weight (Monoisotopic): 402.1710 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.01 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 8.66 | CX LogP: 2.17 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -0.49 |
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):