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ID: ALA3249834
Max Phase: Preclinical
Molecular Formula: C9H12N2O6
Molecular Weight: 244.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn([C@@H]2OC[C@@](O)(CO)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C9H12N2O6/c12-3-9(16)4-17-7(6(9)14)11-2-1-5(13)10-8(11)15/h1-2,6-7,12,14,16H,3-4H2,(H,10,13,15)/t6-,7+,9-/m0/s1
Standard InChI Key: HRBBGTIEJDMZHA-OOZYFLPDSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Bacillus subtilis 32866 Activities
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Micrococcus luteus 7463 Activities
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Proteus vulgaris 5823 Activities
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Salmonella enterica subsp. enterica serovar Gallinarum 105 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Ralstonia solanacearum 520 Activities
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Serratia marcescens 3237 Activities
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Saccharomyces pastorianus 26 Activities
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Neurospora crassa 29 Activities
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Candida albicans 78123 Activities
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Human alphaherpesvirus 2 4932 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: 244.20 | Molecular Weight (Monoisotopic): 244.0695 | AlogP: -2.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: | CX LogP: -2.55 | CX LogD: -2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: 1.46 |
References
| 1. Parikh DK, Watson RR.. (1978) Synthesis of branched-chain apiosylpyrimidines and their inhibition of lymphocyte proliferation., 21 (7): [PMID:209191] [10.1021/jm00205a025] |
Source
Source(1):