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ID: ALA11033
Max Phase: Preclinical
Molecular Formula: C13H13N5O2
Molecular Weight: 271.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2nc(-c3cccc(N)c3)[nH]c2n(C)c1=O
Standard InChI: InChI=1S/C13H13N5O2/c1-17-11-9(12(19)18(2)13(17)20)15-10(16-11)7-4-3-5-8(14)6-7/h3-6H,14H2,1-2H3,(H,15,16)
Standard InChI Key: YHFUPFABICLMEE-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A1 receptor 1027 Activities
Bos taurus 956 Activities
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Adenosine A1 receptor 6163 Activities
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Adenosine A2a receptor 89 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: 271.28 | Molecular Weight (Monoisotopic): 271.1069 | AlogP: 0.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 98.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.71 | CX Basic pKa: 3.51 | CX LogP: 0.39 | CX LogD: 0.24 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.87 |
References
| 1. Hamilton HW, Ortwine DF, Worth DF, Badger EW, Bristol JA, Bruns RF, Haleen SJ, Steffen RP.. (1985) Synthesis of xanthines as adenosine antagonists, a practical quantitative structure-activity relationship application., 28 (8): [PMID:2991519] [10.1021/jm00146a016] |
| 2. Daly JW, Padgett W, Shamim MT, Butts-Lamb P, Waters J.. (1985) 1,3-Dialkyl-8-(p-sulfophenyl)xanthines: potent water-soluble antagonists for A1- and A2-adenosine receptors., 28 (4): [PMID:2984420] [10.1021/jm00382a018] |
| 3. Hamilton HW, Ortwine DF, Worth DF, Bristol JA.. (1987) Synthesis and structure-activity relationships of pyrazolo[4,3-d]pyrimidin-7-ones as adenosine receptor antagonists., 30 (1): [PMID:3806606] [10.1021/jm00384a016] |
Source
Source(1):