| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2113399
Max Phase: Preclinical
Molecular Formula: C22H24N6O5
Molecular Weight: 452.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(C)(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H24N6O5/c1-3-24-20(31)17-15(29)16(30)21(33-17)28-11-25-14-18(23)26-13(27-19(14)28)9-10-22(2,32)12-7-5-4-6-8-12/h4-8,11,15-17,21,29-30,32H,3H2,1-2H3,(H,24,31)(H2,23,26,27)/t15-,16+,17-,21+,22?/m0/s1
Standard InChI Key: YUGNPNQJJOBKPP-CPJKPBJPSA-N
Associated Targets(Human)
ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
Associated Targets(non-human)
Adora1 Adenosine A1 receptor (6163 Activities)
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Adora2b Adenosine A2 receptor (1828 Activities)
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Adora2b Adenosine receptors; A1 & A2 (886 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: 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: 452.47 | Molecular Weight (Monoisotopic): 452.1808 | AlogP: -0.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 168.64 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.13 | CX Basic pKa: 3.84 | CX LogP: 0.28 | CX LogD: 0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 0.21 |
References
| 1. Cristalli G, Volpini R, Vittori S, Camaioni E, Monopoli A, Conti A, Dionisotti S, Zocchi C, Ongini E.. (1994) 2-Alkynyl derivatives of adenosine-5'-N-ethyluronamide: selective A2 adenosine receptor agonists with potent inhibitory activity on platelet aggregation., 37 (11): [PMID:8201607] [10.1021/jm00037a024] |
Source
Source(1):