ID: ALA2251812
Max Phase: Preclinical
Molecular Formula: C4H8O8P2
Molecular Weight: 246.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OP(=O)(O)OCC#CCO
Standard InChI: InChI=1S/C4H8O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,(H,9,10)(H2,6,7,8)
Standard InChI Key: MRBQWRLYZUORCP-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: 246.05 | Molecular Weight (Monoisotopic): 245.9694 | AlogP: -0.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 133.52 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.74 | CX Basic pKa: | CX LogP: -1.28 | CX LogD: -6.32 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.37 | Np Likeness Score: 1.16 |
| 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] |
Source(1):
