| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251815
Max Phase: Preclinical
Molecular Formula: C4H8O6P2
Molecular Weight: 214.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOP(=O)(O)CP(=O)(O)O
Standard InChI: InChI=1S/C4H8O6P2/c1-2-3-10-12(8,9)4-11(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
Standard InChI Key: DLMJCZURYBEZIE-UHFFFAOYSA-N
Associated Targets(non-human)
4-hydroxy-3-methylbut-2-enyl diphosphate reductase 23 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 214.05 | Molecular Weight (Monoisotopic): 213.9796 | AlogP: -0.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.30 | CX Basic pKa: | CX LogP: -1.57 | CX LogD: -6.24 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.45 | Np Likeness Score: -0.02 |
References
| 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
Source(1):