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ID: ALA2021391
Max Phase: Preclinical
Molecular Formula: C9H13N3O4
Molecular Weight: 227.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C9H13N3O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4,10H2,(H,11,14,15)/t5-,6+,8+/m0/s1
Standard InChI Key: NDGYFDPAEFUDKS-SHYZEUOFSA-N
Associated Targets(non-human)
L1210 27553 Activities
Sarcoma-180 387 Activities
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Thymidine kinase, cytosolic 46 Activities
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Deoxycytidine kinase 72 Activities
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unidentified adenovirus 149 Activities
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Staphylococcus aureus 210822 Activities
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L cells 98 Activities
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Vibrio cholerae 1211 Activities
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Pasteurella multocida 1166 Activities
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Salmonella typhimurium 15756 Activities
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Salmonella 646 Activities
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Shigella flexneri 1836 Activities
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Escherichia coli 133304 Activities
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Serratia marcescens 3237 Activities
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Klebsiella pneumoniae 43867 Activities
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Klebsiella aerogenes 4963 Activities
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Citrobacter freundii 1864 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 Activities
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Pseudomonas aeruginosa 123386 Activities
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Human immunodeficiency virus 1 70413 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: 227.22 | Molecular Weight (Monoisotopic): 227.0906 | AlogP: -1.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.34 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: 8.82 | CX LogP: -1.94 | CX LogD: -3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.55 | Np Likeness Score: 1.03 |
References
| 1. Lin TS, Gao YS, Mancini WR.. (1983) Synthesis and biological activity of various 3'-azido and 3'-amino analogues of 5-substituted pyrimidine deoxyribonucleosides., 26 (12): [PMID:6644738] [10.1021/jm00366a006] |
| 2. Lin TS, Mancini WR.. (1983) Synthesis and antineoplastic activity of 3'-azido and 3'-amino analogues of pyrimidine deoxyribonucleoside., 26 (4): [PMID:6834387] [10.1021/jm00358a016] |
| 3. Chu CK, Schinazi RF, Ahn MK, Ullas GV, Gu ZP.. (1989) Structure-activity relationships of pyrimidine nucleosides as antiviral agents for human immunodeficiency virus type 1 in peripheral blood mononuclear cells., 32 (3): [PMID:2918508] [10.1021/jm00123a018] |
| 4. Lin TS, Brubaker WF, Wang ZH, Park S, Prusoff WH.. (1986) Antineoplastic activity of 3'-(chloroethyl)nitrosourea analogues of 2'-deoxyuridine and 2'-deoxy-5-fluorouridine., 29 (5): [PMID:2939245] [10.1021/jm00155a044] |
| 5. Krenitsky TA, Freeman GA, Shaver SR, Beacham LM, Hurlbert S, Cohn NK, Elwell LP, Selway JW.. (1983) 3'-Amino-2',3'-dideoxyribonucleosides of some pyrimidines: synthesis and biological activities., 26 (6): [PMID:6854592] [10.1021/jm00360a019] |
Source
Source(1):