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ID: ALA2113692
Max Phase: Preclinical
Molecular Formula: C15H17IN6
Molecular Weight: 408.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
Standard InChI: InChI=1S/C15H17IN6/c1-21(2)15-19-13(12-14(20-15)22(3)9-18-12)17-8-10-5-4-6-11(16)7-10/h4-7,9H,8H2,1-3H3,(H,17,19,20)
Standard InChI Key: XBNTWQABLLKTFL-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
Adenosine A2a receptor 3360 Activities
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Adenosine A3 receptor 846 Activities
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Adenosine receptors; A1 & A3 275 Activities
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Adenosine receptor A2a and A3 172 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: 408.25 | Molecular Weight (Monoisotopic): 408.0559 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.21 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -1.45 |
References
| 1. Jacobson KA, Siddiqi SM, Olah ME, Ji XD, Melman N, Bellamkonda K, Meshulam Y, Stiles GL, Kim HO.. (1995) Structure-activity relationships of 9-alkyladenine and ribose-modified adenosine derivatives at rat A3 adenosine receptors., 38 (10): [PMID:7752196] [10.1021/jm00010a017] |
Source
Source(1):