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ID: ALA216856
Max Phase: Preclinical
Molecular Formula: C4H8N2O4
Molecular Weight: 148.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CC(=O)NO)C(=O)O
Standard InChI: InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)
Standard InChI Key: ZBYVTTSIVDYQSO-UHFFFAOYSA-N
Associated Targets(Human)
CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
ASNS Tchem Asparagine synthetase (39 Activities)
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Associated Targets(non-human)
Candida albicans (78123 Activities)
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Saccharomyces cerevisiae (19171 Activities)
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SARS-CoV-2 (38078 Activities)
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Molecule Features
| Natural Product: Yes | 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: 148.12 | Molecular Weight (Monoisotopic): 148.0484 | AlogP: -1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 8.05 | CX LogP: -4.29 | CX LogD: -4.37 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.28 | Np Likeness Score: 0.69 |
References
| 1. Gu X, Wang Y, Kumar A, Ye G, Parang K, Sun G.. (2006) Design and evaluation of hydroxamate derivatives as metal-mediated inhibitors of a protein tyrosine kinase., 49 (25): [PMID:17149882] [10.1021/jm061058c] |
| 2. Wakiec R, Gabriel I, Prasad R, Becker JM, Payne JW, Milewski S.. (2008) Enhanced susceptibility to antifungal oligopeptides in yeast strains overexpressing ABC multidrug efflux pumps., 52 (11): [PMID:18794383] [10.1128/aac.01648-07] |
| 3. Brynes S, Burckart GJ, Mokotoff M.. (1978) Potential inhibitors of L-asparagine biosynthesis. 4. Substituted sulfonamide and sulfonylhydrazide analogues of L-asparagine., 21 (1): [PMID:22754] [10.1021/jm00199a008] |
| 4. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(2):