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ID: ALA220899
Max Phase: Preclinical
Molecular Formula: C18H18N6O5
Molecular Weight: 398.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONc1nc(C#Cc2ccncc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H18N6O5/c1-28-23-16-13-17(22-12(21-16)3-2-10-4-6-19-7-5-10)24(9-20-13)18-15(27)14(26)11(8-25)29-18/h4-7,9,11,14-15,18,25-27H,8H2,1H3,(H,21,22,23)/t11-,14-,15-,18-/m1/s1
Standard InChI Key: NZIZYIGAKAUPPW-XKLVTHTNSA-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: 398.38 | Molecular Weight (Monoisotopic): 398.1339 | AlogP: -0.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 147.67 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 4.37 | CX LogP: -0.25 | CX LogD: -0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: 0.39 |
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):