ID: ALA24720
Max Phase: Preclinical
Molecular Formula: C7H9O4P
Molecular Weight: 188.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)C(O)c1ccccc1
Standard InChI: InChI=1S/C7H9O4P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H2,9,10,11)
Standard InChI Key: YLVXPXINUWURSG-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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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 188.12 | Molecular Weight (Monoisotopic): 188.0238 | AlogP: 0.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.22 | CX Basic pKa: | CX LogP: 0.18 | CX LogD: -2.27 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.60 | Np Likeness Score: 0.37 |
| 1. Deprez P, Mandine E, Gofflo D, Meunier S, Lesuisse D.. (2002) Small ligands interacting with the phosphotyrosine binding pocket of the Src SH2 protein., 12 (9): [PMID:11965374] [10.1016/s0960-894x(02)00140-3] |
| 2. St Maurice M, Bearne SL, Lu W, Taylor SD.. (2003) Inhibition of mandelate racemase by alpha-fluorobenzylphosphonates., 13 (12): [PMID:12781191] [10.1016/s0960-894x(03)00311-1] |
| 3. Frechette RF, Ackerman C, Beers S, Look R, Moore J. (1997) Novel hydroxyphosphonate inhibitors of CD-45 tyrosine phosphatase, 7 (17): [10.1016/S0960-894X(97)00390-9] |
| 4. Burley RK, Bearne SL.. (2005) Inhibition of mandelate racemase by the substrate-intermediate-product analogue 1,1-diphenyl-1-hydroxymethylphosphonate., 15 (19): [PMID:16039120] [10.1016/j.bmcl.2005.06.060] |
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