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ID: ALA592624
Max Phase: Preclinical
Molecular Formula: C9H15O5P
Molecular Weight: 234.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C(C)OP(=O)(OC)CCC1
Standard InChI: InChI=1S/C9H15O5P/c1-7-8(9(10)12-2)5-4-6-15(11,13-3)14-7/h4-6H2,1-3H3
Standard InChI Key: GYEHUGPUFOMJON-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
PNLIP Tclin Pancreatic lipase (198 Activities)
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Associated Targets(non-human)
CUT1 Cutinase 1 (30 Activities)
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LIPF Gastric triacylglycerol lipase (84 Activities)
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PNLIPRP2 Pancreatic lipase-related protein 2 (70 Activities)
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POSSIBLE LYSOPHOSPHOLIPASE (22 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 234.19 | Molecular Weight (Monoisotopic): 234.0657 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.83 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.60 | CX LogD: 0.60 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.54 | Np Likeness Score: 0.29 |
References
| 1. Dutta S, Malla RK, Bandyopadhyay S, Spilling CD, Dupureur CM.. (2010) Synthesis and kinetic analysis of some phosphonate analogs of cyclophostin as inhibitors of human acetylcholinesterase., 18 (6): [PMID:20189400] [10.1016/j.bmc.2010.01.063] |
| 2. 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] |
| 3. 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] |
Source
Source(1):