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ID: ALA3331367
Max Phase: Preclinical
Molecular Formula: C18H19N4O9P
Molecular Weight: 466.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
Standard InChI: InChI=1S/C18H19N4O9P/c1-29-18(25)10-4-2-3-9(5-10)12-13-16(20-7-19-12)22(8-21-13)17-15(24)14(23)11(31-17)6-30-32(26,27)28/h2-5,7-8,11,14-15,17,23-24H,6H2,1H3,(H2,26,27,28)/t11-,14-,15-,17-/m1/s1
Standard InChI Key: CEQXWQVTIXWEFA-BNGXUDDSSA-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)
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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: 466.34 | Molecular Weight (Monoisotopic): 466.0890 | AlogP: 0.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 186.35 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.14 | CX Basic pKa: 1.99 | CX LogP: -1.03 | CX LogD: -3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: 0.56 |
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):