| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2113643
Max Phase: Preclinical
Molecular Formula: C19H21IN6O4
Molecular Weight: 524.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@]1(C)O
Standard InChI: InChI=1S/C19H21IN6O4/c1-19(29)13(27)18(30-14(19)17(28)21-2)26-9-25-12-15(23-8-24-16(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-14,18,27,29H,7H2,1-2H3,(H,21,28)(H,22,23,24)/t13-,14+,18+,19-/m0/s1
Standard InChI Key: MHTAJFWUNYJYTG-RAKLQZGLSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A3 receptor 15931 Activities
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Adenosine receptors; A1 & A2a 250 Activities
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Adenosine receptors; A1 & A3 1051 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Adenosine A1 receptor 1027 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: 524.32 | Molecular Weight (Monoisotopic): 524.0669 | AlogP: 0.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.42 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.26 | CX Basic pKa: 4.69 | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.21 |
References
| 1. Cappellacci L, Franchetti P, Pasqualini M, Petrelli R, Vita P, Lavecchia A, Novellino E, Costa B, Martini C, Klotz KN, Grifantini M.. (2005) Synthesis, biological evaluation, and molecular modeling of ribose-modified adenosine analogues as adenosine receptor agonists., 48 (5): [PMID:15743197] [10.1021/jm049408n] |
Source
Source(1):