| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3361416
Max Phase: Preclinical
Molecular Formula: C22H30N6O
Molecular Weight: 394.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C22H30N6O/c23-21(24)25-15-20(29)26-17-22(27-19-9-5-2-6-10-19)11-13-28(14-12-22)16-18-7-3-1-4-8-18/h1-10,27H,11-17H2,(H,26,29)(H4,23,24,25)
Standard InChI Key: JOTDNJDIGBWICX-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide FF receptor 2 533 Activities
Neuropeptide FF receptor 1 514 Activities
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Mu opioid receptor 19785 Activities
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Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 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 |
|---|
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: 394.52 | Molecular Weight (Monoisotopic): 394.2481 | AlogP: 1.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.27 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.10 | CX LogP: 0.89 | CX LogD: -2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -0.79 |
References
| 1. Journigan VB, Mésangeau C, Vyas N, Eans SO, Cutler SJ, McLaughlin JP, Mollereau C, McCurdy CR.. (2014) Nonpeptide small molecule agonist and antagonist original leads for neuropeptide FF1 and FF2 receptors., 57 (21): [PMID:25268943] [10.1021/jm500989n] |
Source
Source(1):