ID: ALA440285
Chembl Id: CHEMBL440285
PubChem CID: 11820665
Max Phase: Preclinical
Molecular Formula: C8H11O5P
Molecular Weight: 218.15
Molecule Type: Small molecule
Associated Items:
Synonyms: 2,3-Dihydroxyphenethylphosphonic Acid | CHEMBL440285|2,3-Dihydroxyphenethylphosphonic Acid|SCHEMBL14769204|BDBM50100859|[2-(2,3-Dihydroxy-phenyl)-ethyl]-phosphonic acid
Synonyms from Alternative Forms(1): 3-(2-Phosphonoethyl)Catechol Disodium Salt
Canonical SMILES: O=P(O)(O)CCc1cccc(O)c1O
Standard InChI: InChI=1S/C8H11O5P/c9-7-3-1-2-6(8(7)10)4-5-14(11,12)13/h1-3,9-10H,4-5H2,(H2,11,12,13)
Standard InChI Key: JFHURTLPTBNXJR-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: 218.15 | Molecular Weight (Monoisotopic): 218.0344 | AlogP: 0.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.99 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.80 | CX Basic pKa: ┄ | CX LogP: 0.26 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.44 | Np Likeness Score: 0.81 |
| 1. Chandran SS, Frost JW.. (2001) Aromatic inhibitors of dehydroquinate synthase: synthesis, evaluation and implications for gallic acid biosynthesis., 11 (12): [PMID:11412967] [10.1016/s0960-894x(01)00065-8] |
| 2. Zinglé C, Kuntz L, Tritsch D, Grosdemange-Billiard C, Rohmer M.. (2012) Modifications around the hydroxamic acid chelating group of fosmidomycin, an inhibitor of the metalloenzyme 1-deoxyxylulose 5-phosphate reductoisomerase (DXR)., 22 (21): [PMID:23025997] [10.1016/j.bmcl.2012.09.021] |
Source(1):
