ID: ALA3331361
Chembl Id: CHEMBL3331361
Cas Number: 105740-46-3
PubChem CID: 71355661
Max Phase: Preclinical
Molecular Formula: C16H18N5O7P
Molecular Weight: 423.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H18N5O7P/c22-12-10(6-27-29(24,25)26)28-16(13(12)23)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,17,18,20)(H2,24,25,26)/t10-,12-,13-,16-/m1/s1
Standard InChI Key: UNBGUBRKOWHSGY-XNIJJKJLSA-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 |
|---|
| Molecular Weight: 423.32 | Molecular Weight (Monoisotopic): 423.0944 | AlogP: 0.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 172.08 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 3.37 | CX LogP: -1.34 | CX LogD: -3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: 0.55 |
| 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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