ID: ALA2251810
Max Phase: Preclinical
Molecular Formula: C4H8O7P2
Molecular Weight: 230.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCCOP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
Standard InChI Key: GYFWQGOZWDTPGX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 230.05 | Molecular Weight (Monoisotopic): 229.9745 | AlogP: 0.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.78 | CX Basic pKa: | CX LogP: -0.55 | CX LogD: -5.58 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.35 | Np Likeness Score: 0.97 |
| 1. Wang K, Wang W, No JH, Zhang Y, Zhang Y, Oldfield E.. (2010) Inhibition of the Fe(4)S(4)-cluster-containing protein IspH (LytB): electron paramagnetic resonance, metallacycles, and mechanisms., 132 (19): [PMID:20426416] [10.1021/ja909664j] |
| 2. Hale I, O'Neill PM, Berry NG, Odom A, Sharma R. (2012) The MEP pathway and the development of inhibitors as potential anti-infective agents, 3 (4): [10.1039/C2MD00298A] |
| 3. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
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