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ID: ALA169062
Max Phase: Preclinical
Molecular Formula: C11H11N5O2
Molecular Weight: 245.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)nc(C2COc3ccccc3O2)n1
Standard InChI: InChI=1S/C11H11N5O2/c12-10-14-9(15-11(13)16-10)8-5-17-6-3-1-2-4-7(6)18-8/h1-4,8H,5H2,(H4,12,13,14,15,16)
Standard InChI Key: FZWISDKYXBCTGO-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2b receptor 205 Activities
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 |
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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: 245.24 | Molecular Weight (Monoisotopic): 245.0913 | AlogP: 0.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 109.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.17 | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.22 |
References
| 1. Chapleo CB, Myers PL, Butler RC, Doxey JC, Roach AG, Smith CF.. (1983) alpha-adrenoreceptor reagents. 1. Synthesis of some 1,4-benzodioxans as selective presynaptic alpha 2-adrenoreceptor antagonists and potential antidepressants., 26 (6): [PMID:6133953] [10.1021/jm00360a008] |
Source
Source(1):