| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2113403
Max Phase: Preclinical
Molecular Formula: C15H19N7O4
Molecular Weight: 361.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H19N7O4/c1-2-18-14(25)11-9(23)10(24)15(26-11)22-6-19-8-12(17)20-7(4-3-5-16)21-13(8)22/h6,9-11,15,23-24H,2,5,16H2,1H3,(H,18,25)(H2,17,20,21)/t9-,10+,11-,15+/m0/s1
Standard InChI Key: HVKXOYTYMQXKGY-BQVMBELUSA-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: 361.36 | Molecular Weight (Monoisotopic): 361.1499 | AlogP: -2.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 174.43 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 8.30 | CX LogP: -1.77 | CX LogD: -2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: 0.50 |
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):