| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4458458
Max Phase: Preclinical
Molecular Formula: C12H18NO9PS
Molecular Weight: 383.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(C(P(=O)(O)O)S(=O)(=O)CC(=O)N(C)O)c1
Standard InChI: InChI=1S/C12H18NO9PS/c1-13(15)11(14)7-24(19,20)12(23(16,17)18)8-4-9(21-2)6-10(5-8)22-3/h4-6,12,15H,7H2,1-3H3,(H2,16,17,18)
Standard InChI Key: XELRRDNEFKKXKL-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic 44 Activities
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1-deoxy-D-xylulose 5-phosphate reductoisomerase 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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1-deoxy-D-xylulose 5-phosphate reductoisomerase 191 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 383.32 | Molecular Weight (Monoisotopic): 383.0440 | AlogP: 0.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 150.67 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.37 | CX Basic pKa: | CX LogP: -1.45 | CX LogD: -4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -0.37 |
References
| 1. Lienau C, Gräwert T, Alves Avelar LA, Illarionov B, Held J, Knaab TC, Lungerich B, van Geelen L, Meier D, Geissler S, Cynis H, Riederer U, Buchholz M, Kalscheuer R, Bacher A, Mordmüller B, Fischer M, Kurz T.. (2019) Novel reverse thia-analogs of fosmidomycin: Synthesis and antiplasmodial activity., 181 [PMID:31382119] [10.1016/j.ejmech.2019.07.058] |
Source
Source(1):