ID: ALA2179375
Chembl Id: CHEMBL2179375
PubChem CID: 71462637
Max Phase: Preclinical
Molecular Formula: C9H13O5P
Molecular Weight: 232.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[P@]1(=O)CC[C@@H]2COC(=O)C2=C(C)O1
Standard InChI: InChI=1S/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/m1/s1
Standard InChI Key: JBANMOPKOHITOL-KWKYVRJSSA-N
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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: 232.17 | Molecular Weight (Monoisotopic): 232.0501 | AlogP: 1.69 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.09 | CX LogD: 0.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.51 | Np Likeness Score: 0.71 |
| 1. Point V, Malla RK, Diomande S, Martin BP, Delorme V, Carriere F, Canaan S, Rath NP, Spilling CD, Cavalier JF.. (2012) Synthesis and kinetic evaluation of cyclophostin and cyclipostins phosphonate analogs as selective and potent inhibitors of microbial lipases., 55 (22): [PMID:23095026] [10.1021/jm301216x] |
| 2. Martin BP, Vasilieva E, Dupureur CM, Spilling CD.. (2015) Synthesis and comparison of the biological activity of monocyclic phosphonate, difluorophosphonate and phosphate analogs of the natural AChE inhibitor cyclophostin., 23 (24): [PMID:26585276] [10.1016/j.bmc.2015.10.044] |
| 3. Mohammed A, Sneathen J, Frojen SG, Kuo L, Dupureur CM.. (2017) Stereospecific cholinesterase inhibition by O,S-diethylphenylphosphonothioate., 25 (12): [PMID:28404526] [10.1016/j.bmc.2017.03.058] |
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