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ID: ALA5274986
Max Phase: Preclinical
Molecular Formula: C12H15N5O3
Molecular Weight: 277.28
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@]2(CO)C[C@H]12
Standard InChI: InChI=1S/C12H15N5O3/c13-10-6-11(15-3-14-10)17(4-16-6)7-5-1-12(5,2-18)9(20)8(7)19/h3-5,7-9,18-20H,1-2H2,(H2,13,14,15)/t5-,7-,8+,9+,12-/m1/s1
Standard InChI Key: ASKACUUUNFXIND-QSEYIEQOSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A2b receptor 7672 Activities
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Adenosine A3 receptor 15931 Activities
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Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 277.28 | Molecular Weight (Monoisotopic): 277.1175 | AlogP: -1.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 130.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 3.69 | CX LogP: -2.18 | CX LogD: -2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: 1.21 |
References
| 1. Jacobson KA, Salmaso V, Suresh RR, Tosh DK.. (2021) Expanding the repertoire of methanocarba nucleosides from purinergic signaling to diverse targets., 12 (11.0): [PMID:34825182] [10.1039/D1MD00167A] |
Source
Source(1):