| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3331369
Max Phase: Preclinical
Molecular Formula: C16H16N5O9P
Molecular Weight: 453.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
Standard InChI: InChI=1S/C16H16N5O9P/c22-13-10(5-29-31(26,27)28)30-16(14(13)23)20-7-19-12-11(17-6-18-15(12)20)8-2-1-3-9(4-8)21(24)25/h1-4,6-7,10,13-14,16,22-23H,5H2,(H2,26,27,28)/t10-,13-,14-,16-/m1/s1
Standard InChI Key: IMUPHDCUHIMRAE-DSPGLSBSSA-N
Associated Targets(Human)
DNPH1 Tchem 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 (25 Activities)
Associated Targets(non-human)
Dnph1 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 (25 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 453.30 | Molecular Weight (Monoisotopic): 453.0686 | AlogP: 0.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 203.19 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.12 | CX Basic pKa: 1.88 | CX LogP: -1.02 | CX LogD: -3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: 0.30 |
References
| 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] |
Source
Source(1):