| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA358089
Max Phase: Preclinical
Molecular Formula: C19H31N5O
Molecular Weight: 345.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N(CCNC(=N)N)C1CCN(CCc2ccccc2)CC1
Standard InChI: InChI=1S/C19H31N5O/c1-2-18(25)24(15-11-22-19(20)21)17-9-13-23(14-10-17)12-8-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3,(H4,20,21,22)
Standard InChI Key: DWOZBRUDFMZIER-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase 395 Activities
Mu opioid receptor 19785 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: 345.49 | Molecular Weight (Monoisotopic): 345.2529 | AlogP: 1.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.45 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.78 | CX LogP: 1.03 | CX LogD: -2.80 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -1.22 |
References
| 1. Dardonville C, Jagerovic N, Callado LF, Callado LF, Meana JJ.. (2004) Fentanyl derivatives bearing aliphatic alkaneguanidinium moieties: a new series of hybrid molecules with significant binding affinity for mu-opioid receptors and I2-imidazoline binding sites., 14 (2): [PMID:14698188] [10.1016/j.bmcl.2003.10.048] |
Source
Source(1):