| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4089317
Max Phase: Preclinical
Molecular Formula: C30H39NO5
Molecular Weight: 493.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2ccc(O)c(O)c2CC=C(C)C)c(C/C=C(\C)CCC=C(C)C)c(OC)c1
Standard InChI: InChI=1S/C30H39NO5/c1-19(2)9-8-10-21(5)12-14-25-26(17-22(35-6)18-28(25)36-7)31-30(34)24-15-16-27(32)29(33)23(24)13-11-20(3)4/h9,11-12,15-18,32-33H,8,10,13-14H2,1-7H3,(H,31,34)/b21-12+
Standard InChI Key: AEPSHCLPPWIKID-CIAFOILYSA-N
Associated Targets(Human)
OPRM1 Tclin Mu opioid receptor (19785 Activities)
OGFR Tbio Opioid growth factor receptor (12 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRK1 Tclin Kappa opioid receptor (16155 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 |
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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: 493.64 | Molecular Weight (Monoisotopic): 493.2828 | AlogP: 7.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 88.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.40 | CX Basic pKa: | CX LogP: 7.26 | CX LogD: 7.22 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: 0.88 |
References
| 1. Stockdale DP, Titunick MB, Biegler JM, Reed JL, Hartung AM, Wiemer DF, McLaughlin PJ, Neighbors JD.. (2017) Selective opioid growth factor receptor antagonists based on a stilbene isostere., 25 (16): [PMID:28693915] [10.1016/j.bmc.2017.06.035] |
Source
Source(1):