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ID: ALA1235045
Max Phase: Preclinical
Molecular Formula: C3H2N2O4
Molecular Weight: 130.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1nonc1O
Standard InChI: InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
Standard InChI Key: IBRWUZLLHSXPKL-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
HeLa 62764 Activities
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Associated Targets(non-human)
Lactate dehydrogenase 15 Activities
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Plasmodium falciparum 966862 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: 130.06 | Molecular Weight (Monoisotopic): 130.0015 | AlogP: -0.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.45 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.35 | CX Basic pKa: | CX LogP: 0.55 | CX LogD: -4.82 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.53 | Np Likeness Score: -1.00 |
References
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source
Source(1):