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ID: ALA223472
Max Phase: Preclinical
Molecular Formula: C11H14IN5O5
Molecular Weight: 423.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H14IN5O5/c1-21-16-8-5-9(15-11(12)14-8)17(3-13-5)10-7(20)6(19)4(2-18)22-10/h3-4,6-7,10,18-20H,2H2,1H3,(H,14,15,16)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: GNNGFDUNVSCVFX-KQYNXXCUSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Adenosine receptors; A1 & A3 1051 Activities
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Adenosine receptors; A2a & A3 373 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: 423.17 | Molecular Weight (Monoisotopic): 423.0040 | AlogP: -0.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 134.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 0.24 | CX LogP: -0.33 | CX LogD: -0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.28 | Np Likeness Score: 0.92 |
References
| 1. Volpini R, Dal Ben D, Lambertucci C, Taffi S, Vittori S, Klotz KN, Cristalli G.. (2007) N6-methoxy-2-alkynyladenosine derivatives as highly potent and selective ligands at the human A3 adenosine receptor., 50 (6): [PMID:17309246] [10.1021/jm060963u] |
Source
Source(1):