ID: ALA123655
Chembl Id: CHEMBL123655
PubChem CID: 488935
Max Phase: Preclinical
Molecular Formula: C8H12N5O4P
Molecular Weight: 273.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2ncn(CCOCP(=O)(O)O)c12
Standard InChI: InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)12-4-13(6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
Standard InChI Key: KWRDJWFJFVMQRY-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 273.19 | Molecular Weight (Monoisotopic): 273.0627 | AlogP: -0.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.38 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.38 | CX Basic pKa: 4.53 | CX LogP: -4.32 | CX LogD: -3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -0.38 |
| 1. Hakimelahi GH, Ly TW, Moosavi-Movahedi AA, Jain ML, Zakerinia M, Davari H, Mei HC, Sambaiah T, Moshfegh AA, Hakimelahi S.. (2001) Design, synthesis, and biological evaluation of novel nucleoside and nucleotide analogues as agents against DNA viruses and/or retroviruses., 44 (22): [PMID:11606136] [10.1021/jm010216r] |
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