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ID: ALA2112095
Max Phase: Preclinical
Molecular Formula: C12H15N5O3
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@]12C[C@H]1[C@H](CO)[C@@H](O)[C@H]2O
Standard InChI: InChI=1S/C12H15N5O3/c13-10-7-11(15-3-14-10)17(4-16-7)12-1-6(12)5(2-18)8(19)9(12)20/h3-6,8-9,18-20H,1-2H2,(H2,13,14,15)/t5-,6-,8+,9+,12-/m0/s1
Standard InChI Key: PNZMMPDHUWWITO-CEQXEPLDSA-N
Associated Targets(Human)
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
ADORA2B Tclin Adenosine A2b receptor (7672 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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Associated Targets(non-human)
Adora1 Adenosine A1 receptor (6163 Activities)
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Adora1 Adenosine receptors; A1 & A3 (275 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: 277.28 | Molecular Weight (Monoisotopic): 277.1175 | AlogP: -1.53 | #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: 13.20 | CX Basic pKa: 3.64 | CX LogP: -2.32 | CX LogD: -2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: 1.07 |
References
| 1. Jacobson KA, Ji X, Li AH, Melman N, Siddiqui MA, Shin KJ, Marquez VE, Ravi RG.. (2000) Methanocarba analogues of purine nucleosides as potent and selective adenosine receptor agonists., 43 (11): [PMID:10841798] [10.1021/jm9905965] |
| 2. 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):