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ID: ALA2179370
Max Phase: Preclinical
Molecular Formula: C21H39O5P
Molecular Weight: 402.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC[C@@H]1CC[P@](=O)(OC)OC(C)=C1C(=O)OC
Standard InChI: InChI=1S/C21H39O5P/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-27(23,25-4)26-18(2)20(19)21(22)24-3/h19H,5-17H2,1-4H3/t19-,27+/m1/s1
Standard InChI Key: ZWCSIELZWHDDDD-WINIVTDRSA-N
Associated Targets(Human)
PNLIP Tclin Pancreatic lipase (198 Activities)
Associated Targets(non-human)
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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CUT1 Cutinase 1 (30 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: 402.51 | Molecular Weight (Monoisotopic): 402.2535 | AlogP: 6.62 | #Rotatable Bonds: 13 |
| Polar Surface Area: 61.83 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.20 | Np Likeness Score: 0.30 |
References
| 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] |
Source
Source(1):