ID: ALA471596
Chembl Id: CHEMBL471596
PubChem CID: 10401631
Max Phase: Preclinical
Molecular Formula: C16H28O4
Molecular Weight: 284.40
Molecule Type: Small molecule
Associated Items:
Synonyms: Ethyl Didehydroplakortide Z | ethyl didehydroplakortide Z|CHEMBL471596
Canonical SMILES: CC/C=C/[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1
Standard InChI: InChI=1S/C16H28O4/c1-5-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+/t13-,14+,16-/m1/s1
Standard InChI Key: HZBLNAHIQCGRAY-JCYOYESHSA-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: 284.40 | Molecular Weight (Monoisotopic): 284.1988 | AlogP: 3.80 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: 2.56 |
| 1. Harrison B, Crews P.. (1998) Cyclic polyketide peroxides and acyclic diol analogues from the sponge Plakortis lita., 61 (8): [PMID:9722494] [10.1021/np980093m] |
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