| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA51479
Max Phase: Preclinical
Molecular Formula: C10H13N3O
Molecular Weight: 191.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(NCC2=NCCN2)c1
Standard InChI: InChI=1S/C10H13N3O/c14-9-3-1-2-8(6-9)13-7-10-11-4-5-12-10/h1-3,6,13-14H,4-5,7H2,(H,11,12)
Standard InChI Key: UDIUQEYOECRTHA-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-2a adrenergic receptor 162 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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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: 191.23 | Molecular Weight (Monoisotopic): 191.1059 | AlogP: 0.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.65 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 9.20 | CX LogP: -0.23 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: -0.43 |
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):