ID: ALA3331376
Chembl Id: CHEMBL3331376
PubChem CID: 118713673
Max Phase: Preclinical
Molecular Formula: C19H18N5O7P
Molecular Weight: 459.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc5cccnc45)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H18N5O7P/c25-16-12(7-30-32(27,28)29)31-19(17(16)26)24-9-23-15-14(21-8-22-18(15)24)11-5-1-3-10-4-2-6-20-13(10)11/h1-6,8-9,12,16-17,19,25-26H,7H2,(H2,27,28,29)/t12-,16-,17-,19-/m1/s1
Standard InChI Key: ZISPFVCMZKLMHZ-MYFFOXHASA-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: 459.36 | Molecular Weight (Monoisotopic): 459.0944 | AlogP: 0.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 172.94 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.16 | CX Basic pKa: 3.55 | CX LogP: -1.98 | CX LogD: -3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: 0.63 |
| 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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