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ID: ALA3422251
Max Phase: Preclinical
Molecular Formula: C11H20Cl2N3O5P
Molecular Weight: 342.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(O)C(=O)CC(CP(=O)(O)O)c1ccc(Cl)c(Cl)c1.N.N
Standard InChI: InChI=1S/C11H14Cl2NO5P.2H3N/c1-14(16)11(15)5-8(6-20(17,18)19)7-2-3-9(12)10(13)4-7;;/h2-4,8,16H,5-6H2,1H3,(H2,17,18,19);2*1H3
Standard InChI Key: JRKXIJDGTXBUII-UHFFFAOYSA-N
Associated Targets(non-human)
1-deoxy-D-xylulose 5-phosphate reductoisomerase 191 Activities
1-deoxy-D-xylulose 5-phosphate reductoisomerase 31 Activities
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Escherichia coli 133304 Activities
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Mycolicibacterium smegmatis 8003 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: 342.12 | Molecular Weight (Monoisotopic): 340.9987 | AlogP: 2.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.07 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.80 | CX Basic pKa: | CX LogP: 0.79 | CX LogD: -1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: -0.32 |
References
| 1. Chofor R, Sooriyaarachchi S, Risseeuw MD, Bergfors T, Pouyez J, Johny C, Haymond A, Everaert A, Dowd CS, Maes L, Coenye T, Alex A, Couch RD, Jones TA, Wouters J, Mowbray SL, Van Calenbergh S.. (2015) Synthesis and bioactivity of β-substituted fosmidomycin analogues targeting 1-deoxy-D-xylulose-5-phosphate reductoisomerase., 58 (7): [PMID:25781377] [10.1021/jm5014264] |
Source
Source(1):