ID: ALA3331374
Chembl Id: CHEMBL3331374
PubChem CID: 118713671
Max Phase: Preclinical
Molecular Formula: C15H15N4O9P
Molecular Weight: 426.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=Cc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)o1
Standard InChI: InChI=1S/C15H15N4O9P/c20-3-7-1-2-8(27-7)10-11-14(17-5-16-10)19(6-18-11)15-13(22)12(21)9(28-15)4-26-29(23,24)25/h1-3,5-6,9,12-13,15,21-22H,4H2,(H2,23,24,25)/t9-,12-,13-,15-/m1/s1
Standard InChI Key: XLSXTKPMEVPFCI-QGMIFYJMSA-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: 426.28 | Molecular Weight (Monoisotopic): 426.0577 | AlogP: -0.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 190.26 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 0.81 | CX LogP: -1.77 | CX LogD: -4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: 0.84 |
| 1. Amiable C, Paoletti J, Haouz A, Padilla A, Labesse G, Kaminski PA, Pochet S.. (2014) 6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: synthesis, structural studies and cytotoxic activities., 85 [PMID:25108359] [10.1016/j.ejmech.2014.07.110] |
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