| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251816
Max Phase: Preclinical
Molecular Formula: C8H13NO6P2
Molecular Weight: 281.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O
Standard InChI: InChI=1S/C8H13NO6P2/c1-8(16(10,11)12,17(13,14)15)5-7-3-2-4-9-6-7/h2-4,6H,5H2,1H3,(H2,10,11,12)(H2,13,14,15)
Standard InChI Key: AUWBOVXURPIQQM-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: 281.14 | Molecular Weight (Monoisotopic): 281.0218 | AlogP: 0.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.95 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.15 | CX Basic pKa: 4.93 | CX LogP: -3.10 | CX LogD: -5.81 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -0.28 |
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):