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ID: ALA4166622
Max Phase: Preclinical
Molecular Formula: C19H20N2O4
Molecular Weight: 340.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1C(=O)O
Standard InChI: InChI=1S/C19H20N2O4/c20-16(9-12-5-7-15(22)8-6-12)18(23)21-11-14-4-2-1-3-13(14)10-17(21)19(24)25/h1-8,16-17,22H,9-11,20H2,(H,24,25)/t16-,17?/m0/s1
Standard InChI Key: VUOZTGVYOFFWCN-BHWOMJMDSA-N
Associated Targets(Human)
Opioid receptors; mu & delta 1530 Activities
Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| 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 |
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: 340.38 | Molecular Weight (Monoisotopic): 340.1423 | AlogP: 1.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.86 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: 8.01 | CX LogP: -0.40 | CX LogD: -0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: 0.01 |
References
| 1. Olson KM, Keresztes A, Tashiro JK, Daconta LV, Hruby VJ, Streicher JM.. (2018) Synthesis and Evaluation of a Novel Bivalent Selective Antagonist for the Mu-Delta Opioid Receptor Heterodimer that Reduces Morphine Withdrawal in Mice., 61 (14): [PMID:29939746] [10.1021/acs.jmedchem.8b00403] |
Source
Source(1):