ID: ALA609491
Chembl Id: CHEMBL609491
PubChem CID: 46875412
Max Phase: Preclinical
Molecular Formula: C12H16N4O4
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC[C@H]1OC(n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H16N4O4/c1-19-4-7-8(17)9(18)12(20-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12?/m1/s1
Standard InChI Key: CXDXJZRYQDDIQG-RNRLFLAJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 280.28 | Molecular Weight (Monoisotopic): 280.1172 | AlogP: -0.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 115.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.46 | CX Basic pKa: 6.51 | CX LogP: -0.64 | CX LogD: -0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: 0.91 |
| 1. Smith CG, Lee SJ, Marquardt DL.. (1995) Effects of tubercidin and its 5'-O-methyl ether on adenosine receptors and mediator release functions in mast cells., 38 (12): [PMID:7783159] [10.1021/jm00012a028] |
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