| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3331379
Max Phase: Preclinical
Molecular Formula: C16H16BrN4O7P
Molecular Weight: 487.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H16BrN4O7P/c17-9-3-1-2-8(4-9)11-12-15(19-6-18-11)21(7-20-12)16-14(23)13(22)10(28-16)5-27-29(24,25)26/h1-4,6-7,10,13-14,16,22-23H,5H2,(H2,24,25,26)/t10-,13-,14-,16-/m1/s1
Standard InChI Key: PEFHRFKECGBDHZ-DSPGLSBSSA-N
Associated Targets(Human)
DNPH1 Tchem 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 (25 Activities)
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 487.20 | Molecular Weight (Monoisotopic): 485.9940 | AlogP: 0.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 160.05 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.49 | CX Basic pKa: 0.89 | CX LogP: 0.24 | CX LogD: -2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: 0.58 |
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):