ID: ALA1289878
Chembl Id: CHEMBL1289878
PubChem CID: 57402333
Max Phase: Preclinical
Molecular Formula: C13H16N6O4
Molecular Weight: 320.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: ON=C[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H16N6O4/c20-9-7(3-17-22)23-13(10(9)21)19-5-16-8-11(18-6-1-2-6)14-4-15-12(8)19/h3-7,9-10,13,20-22H,1-2H2,(H,14,15,18)/t7-,9-,10-,13-/m1/s1
Standard InChI Key: OEKBYZZVMMPVQQ-QYVSTXNMSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 320.31 | Molecular Weight (Monoisotopic): 320.1233 | AlogP: -0.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 137.91 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.83 | CX Basic pKa: 4.70 | CX LogP: -1.15 | CX LogD: -1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.34 | Np Likeness Score: 0.21 |
| 1. Dornbush PJ, Vazquez-Anaya G, Shokar A, Benson S, Rapp M, Wnuk SF, Wrischnik LA, Land KM.. (2010) AdoHcy hydrolase of Trichomonas vaginalis: studies of the effects of 5'-modified adenosine analogues and related 6-N-cyclopropyl derivatives., 20 (24): [PMID:21044841] [10.1016/j.bmcl.2010.10.014] |
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