ID: ALA3329986
Chembl Id: CHEMBL3329986
Cas Number: 1574298-69-3
PubChem CID: 118205138
Max Phase: Preclinical
Molecular Formula: C17H17N4O9P
Molecular Weight: 452.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
Standard InChI: InChI=1S/C17H17N4O9P/c22-13-10(5-29-31(26,27)28)30-16(14(13)23)21-7-20-12-11(18-6-19-15(12)21)8-2-1-3-9(4-8)17(24)25/h1-4,6-7,10,13-14,16,22-23H,5H2,(H,24,25)(H2,26,27,28)/t10-,13-,14-,16-/m1/s1
Standard InChI Key: KCNGOADUDNYFJI-DSPGLSBSSA-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: 452.32 | Molecular Weight (Monoisotopic): 452.0733 | AlogP: -0.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 197.35 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.21 | CX Basic pKa: 2.87 | CX LogP: -1.38 | CX LogD: -7.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 0.65 |
| 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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