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ID: ALA2113688
Max Phase: Preclinical
Molecular Formula: C15H16IN5O2
Molecular Weight: 425.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H](O)Cn1cnc2c(NCc3cccc(I)c3)ncnc21
Standard InChI: InChI=1S/C15H16IN5O2/c16-11-3-1-2-10(4-11)5-17-14-13-15(19-8-18-14)21(9-20-13)6-12(23)7-22/h1-4,8-9,12,22-23H,5-7H2,(H,17,18,19)/t12-/m0/s1
Standard InChI Key: UXZDLFVKDODWSF-LBPRGKRZSA-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: 425.23 | Molecular Weight (Monoisotopic): 425.0349 | AlogP: 1.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 3.52 | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -1.17 |
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):