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ID: ALA3331364
Max Phase: Preclinical
Molecular Formula: C17H16N5O8P
Molecular Weight: 449.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(Oc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
Standard InChI: InChI=1S/C17H16N5O8P/c18-5-9-2-1-3-10(4-9)29-16-12-15(19-7-20-16)22(8-21-12)17-14(24)13(23)11(30-17)6-28-31(25,26)27/h1-4,7-8,11,13-14,17,23-24H,6H2,(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
Standard InChI Key: DXBCBLRRTWAAQO-LSCFUAHRSA-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: 449.32 | Molecular Weight (Monoisotopic): 449.0736 | AlogP: 0.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 193.07 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 1.74 | CX LogP: -0.90 | CX LogD: -3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: 0.15 |
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):