ID: ALA592856
Chembl Id: CHEMBL592856
PubChem CID: 46229099
Max Phase: Preclinical
Molecular Formula: C8H15O4P
Molecular Weight: 206.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP1(=O)CCCC(CO)=C(C)O1
Standard InChI: InChI=1S/C8H15O4P/c1-7-8(6-9)4-3-5-13(10,11-2)12-7/h9H,3-6H2,1-2H3
Standard InChI Key: YWRGRWXWXDTAMQ-UHFFFAOYSA-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: 206.18 | Molecular Weight (Monoisotopic): 206.0708 | AlogP: 1.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: 0.83 |
| 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] |
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