ID: ALA2380757
Chembl Id: CHEMBL2380757
PubChem CID: 71683070
Max Phase: Preclinical
Molecular Formula: C19H35O5P
Molecular Weight: 374.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC[C@H]1CC[P@](=O)(OC)OC(C)=C1C(=O)OC
Standard InChI: InChI=1S/C19H35O5P/c1-5-6-7-8-9-10-11-12-13-17-14-15-25(21,23-4)24-16(2)18(17)19(20)22-3/h17H,5-15H2,1-4H3/t17-,25-/m0/s1
Standard InChI Key: NHTZROPHLCBBHP-GKVSMKOHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 374.46 | Molecular Weight (Monoisotopic): 374.2222 | AlogP: 5.84 | #Rotatable Bonds: 11 |
| Polar Surface Area: 61.83 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.69 | CX LogD: 4.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: 0.32 |
| 1. Point V, Malla RK, Carrière F, Canaan S, Spilling CD, Cavalier JF.. (2013) Enantioselective inhibition of microbial lipolytic enzymes by nonracemic monocyclic enolphosphonate analogues of cyclophostin., 56 (11): [PMID:23651298] [10.1021/jm4000787] |
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