ID: ALA2251809
Max Phase: Preclinical
Molecular Formula: C3H6O7P2
Molecular Weight: 216.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CCOP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6)
Standard InChI Key: CEUAGVILADDFJF-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: 216.02 | Molecular Weight (Monoisotopic): 215.9589 | AlogP: -0.15 | #Rotatable Bonds: 4 |
| 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: 1.74 | CX Basic pKa: | CX LogP: -0.84 | CX LogD: -5.87 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.44 | Np Likeness Score: 0.74 |
| 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] |
Source(1):
