| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251820
Max Phase: Preclinical
Molecular Formula: C6H8ClNO7P2
Molecular Weight: 303.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OP(=O)(O)OCc1ccc(Cl)nc1
Standard InChI: InChI=1S/C6H8ClNO7P2/c7-6-2-1-5(3-8-6)4-14-17(12,13)15-16(9,10)11/h1-3H,4H2,(H,12,13)(H2,9,10,11)
Standard InChI Key: HWMZLVMBHKPTHS-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: 303.53 | Molecular Weight (Monoisotopic): 302.9465 | AlogP: 1.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.18 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.80 | CX Basic pKa: 0.67 | CX LogP: 0.03 | CX LogD: -4.77 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: 0.08 |
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):