ID: ALA3331372
Chembl Id: CHEMBL3331372
PubChem CID: 118713669
Max Phase: Preclinical
Molecular Formula: C20H22N5O10P
Molecular Weight: 523.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCC(=O)Nc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C20H22N5O10P/c26-13(5-6-14(27)28)24-11-3-1-10(2-4-11)15-16-19(22-8-21-15)25(9-23-16)20-18(30)17(29)12(35-20)7-34-36(31,32)33/h1-4,8-9,12,17-18,20,29-30H,5-7H2,(H,24,26)(H,27,28)(H2,31,32,33)/t12-,17-,18-,20-/m1/s1
Standard InChI Key: BAJVBHHSOGSUFL-QBBVKUELSA-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: 523.40 | Molecular Weight (Monoisotopic): 523.1104 | AlogP: 0.03 | #Rotatable Bonds: 9 |
| Polar Surface Area: 226.45 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 2.98 | CX LogP: -2.02 | CX LogD: -7.38 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 0.32 |
| 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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