| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2048966
Max Phase: Preclinical
Molecular Formula: C21H35NO5
Molecular Weight: 291.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)CCOCCCc1ccccc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C19H33NO.C2H2O4/c1-3-5-14-20(15-6-4-2)16-18-21-17-10-13-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-9,11-12H,3-6,10,13-18H2,1-2H3;(H,3,4)(H,5,6)
Standard InChI Key: HKORVIPCMMZOSU-UHFFFAOYSA-N
Associated Targets(non-human)
Mu opioid receptor 6060 Activities
Delta opioid receptor 3911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Kappa opioid receptor 774 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 291.48 | Molecular Weight (Monoisotopic): 291.2562 | AlogP: 4.54 | #Rotatable Bonds: 13 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.95 | CX LogP: 5.25 | CX LogD: 2.74 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -0.81 |
References
| 1. Stavitskaya L, Shim J, Healy JR, Matsumoto RR, MacKerell AD, Coop A.. (2012) Deconstructing 14-phenylpropyloxymetopon: minimal requirements for binding to mu opioid receptors., 20 (14): [PMID:22677527] [10.1016/j.bmc.2012.05.006] |
Source
Source(1):