| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA49953
Max Phase: Preclinical
Molecular Formula: C13H19N3
Molecular Weight: 217.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC1=NCCN1)c1ccc(C)cc1
Standard InChI: InChI=1S/C13H19N3/c1-3-16(10-13-14-8-9-15-13)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,14,15)
Standard InChI Key: WXBXVWMCJVOVEK-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-2a adrenergic receptor 162 Activities
Adrenergic receptor alpha-2 3313 Activities
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Adrenergic receptor alpha-1 5652 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: 217.32 | Molecular Weight (Monoisotopic): 217.1579 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.63 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.25 | CX LogP: 2.02 | CX LogD: 0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -1.07 |
References
| 1. Saari WS, Halczenko W, Randall WC, Lotti VJ.. (1983) alpha-Adrenergic activities of some substituted 2-(aminomethyl)imidazolines., 26 (12): [PMID:6139481] [10.1021/jm00366a022] |
Source
Source(1):