| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3939078
Max Phase: Preclinical
Molecular Formula: C14H16N2
Molecular Weight: 212.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1ccccc1/C=C/C1=NCCN1
Standard InChI: InChI=1S/C14H16N2/c1-2-5-12-6-3-4-7-13(12)8-9-14-15-10-11-16-14/h2-4,6-9H,1,5,10-11H2,(H,15,16)/b9-8+
Standard InChI Key: IZLJNQVQXZHBMH-CMDGGOBGSA-N
Associated Targets(non-human)
Nischarin 241 Activities
Adrenergic receptor alpha-2 3313 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: 212.30 | Molecular Weight (Monoisotopic): 212.1313 | AlogP: 2.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.39 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.10 | CX LogP: 2.83 | CX LogD: 0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: 0.21 |
References
| 1. Giusepponi ME, Cifani C, Micioni Di Bonaventura MV, Mattioli L, Hudson A, Diamanti E, Del Bello F, Giannella M, Mammoli V, Paoletti CD, Piergentili A, Pigini M, Quaglia W.. (2016) Combined Interactions with I1-, I2-Imidazoline Binding Sites and α2-Adrenoceptors To Manage Opioid Addiction., 7 (10): [PMID:27774136] [10.1021/acsmedchemlett.6b00290] |
Source
Source(1):