ID: ALA3305928
Chembl Id: CHEMBL3305928
Cas Number: 1382107-10-9
PubChem CID: 76685170
Max Phase: Preclinical
Molecular Formula: C6H13O4P
Molecular Weight: 180.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOP(=O)(O)C(C)=O
Standard InChI: InChI=1S/C6H13O4P/c1-3-4-5-10-11(8,9)6(2)7/h3-5H2,1-2H3,(H,8,9)
Standard InChI Key: JGFBWABEUCASTP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 180.14 | Molecular Weight (Monoisotopic): 180.0551 | AlogP: 1.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.83 | CX Basic pKa: ┄ | CX LogP: 0.46 | CX LogD: -1.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.51 | Np Likeness Score: 0.40 |
| 1. 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):
