ID: ALA3331365
Chembl Id: CHEMBL3331365
PubChem CID: 118205109
Max Phase: Preclinical
Molecular Formula: C22H21N4O7P
Molecular Weight: 484.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(-c5ccccc5)c4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C22H21N4O7P/c27-19-16(10-32-34(29,30)31)33-22(20(19)28)26-12-25-18-17(23-11-24-21(18)26)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-9,11-12,16,19-20,22,27-28H,10H2,(H2,29,30,31)/t16-,19-,20-,22-/m1/s1
Standard InChI Key: HTIIEYWQBQEJFZ-KREFBHGWSA-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: 484.41 | Molecular Weight (Monoisotopic): 484.1148 | AlogP: 1.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 160.05 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.15 | CX Basic pKa: 2.03 | CX LogP: 0.59 | CX LogD: -1.83 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: 0.56 |
| 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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