| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2113436
Max Phase: Preclinical
Molecular Formula: C14H20N6O4
Molecular Weight: 336.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H20N6O4/c1-14(2,3)19-12(23)9-7(21)8(22)13(24-9)20-5-18-6-10(15)16-4-17-11(6)20/h4-5,7-9,13,21-22H,1-3H3,(H,19,23)(H2,15,16,17)/t7-,8+,9-,13+/m0/s1
Standard InChI Key: KUXMPOBZULLNDF-QRIDJOKKSA-N
Associated Targets(Human)
Adenosine A3 receptor 15931 Activities
Adenosine A2b receptor 7672 Activities
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Associated Targets(non-human)
G protein-coupled receptor 80 40 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A1 receptor 6163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adenosine A2a receptor 3360 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: 336.35 | Molecular Weight (Monoisotopic): 336.1546 | AlogP: -1.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 148.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 4.92 | CX LogP: -1.30 | CX LogD: -1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 0.46 |
References
| 1. de Zwart M, Kourounakis A, Kooijman H, Spek AL, Link R, von Frijtag Drabbe Künzel JK, IJzerman AP.. (1999) 5'-N-substituted carboxamidoadenosines as agonists for adenosine receptors., 42 (8): [PMID:10212124] [10.1021/jm9804984] |
| 2. Umino T, Yoshioka K, Saitoh Y, Minakawa N, Nakata H, Matsuda A.. (2001) Nucleosides and nucleotides. 200. Reinvestigation of 5'-N-ethylcarboxamidoadenosine derivatives: structure-activity relationships for P(3) purinoceptor-like proteins., 44 (2): [PMID:11170630] [10.1021/jm000150k] |
Source
Source(1):