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ID: ALA220889
Max Phase: Preclinical
Molecular Formula: C17H23N5O5
Molecular Weight: 377.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC#Cc1nc(NOC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C17H23N5O5/c1-3-4-5-6-7-11-19-15(21-26-2)12-16(20-11)22(9-18-12)17-14(25)13(24)10(8-23)27-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,19,20,21)/t10-,13-,14-,17-/m1/s1
Standard InChI Key: NIZLYCJGSQRCLN-IWCJZZDYSA-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: 377.40 | Molecular Weight (Monoisotopic): 377.1699 | AlogP: -0.05 | #Rotatable Bonds: 6 |
| 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: 12.37 | CX Basic pKa: 1.94 | CX LogP: 1.09 | CX LogD: 1.09 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 0.89 |
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):