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ID: ALA198942
Max Phase: Preclinical
Molecular Formula: C11H14N8
Molecular Weight: 258.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
Standard InChI: InChI=1S/C11H14N8/c1-3-4-7-15-9(12)8-10(16-7)18(2)11(17-8)19-13-5-6-14-19/h5-6H,3-4H2,1-2H3,(H2,12,15,16)
Standard InChI Key: RAVBBDYGFXMBKB-UHFFFAOYSA-N
Associated Targets(Human)
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
ADORA2B Tclin Adenosine A2b receptor (7672 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA1 Tclin Adenosine receptors; A1 & A2a (250 Activities)
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ADORA2B Tclin Adenosine receptors; A2a & A2b (7 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: 258.29 | Molecular Weight (Monoisotopic): 258.1341 | AlogP: 0.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.33 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.04 | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -1.36 |
References
| 1. Minetti P, Tinti MO, Carminati P, Castorina M, Di Cesare MA, Di Serio S, Gallo G, Ghirardi O, Giorgi F, Giorgi L, Piersanti G, Bartoccini F, Tarzia G.. (2005) 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacological characterization., 48 (22): [PMID:16250647] [10.1021/jm058018d] |
Source
Source(1):