ID: ALA80354
Chembl Id: CHEMBL80354
PubChem CID: 44316390
Max Phase: Preclinical
Molecular Formula: C20H38O4
Molecular Weight: 342.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC)O2)O1
Standard InChI: InChI=1S/C20H38O4/c1-3-5-7-9-15(21)17-11-13-19(23-17)20-14-12-18(24-20)16(22)10-8-6-4-2/h15-22H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20-/m1/s1
Standard InChI Key: XZNKTKFFQRIQAN-BZIXAJQCSA-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: 342.52 | Molecular Weight (Monoisotopic): 342.2770 | AlogP: 3.96 | #Rotatable Bonds: 11 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.90 | CX Basic pKa: ┄ | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: 1.56 |
| 1. Yabunaka H, Abe M, Kenmochi A, Hamada T, Nishioka T, Miyoshi H.. (2003) Synthesis and inhibitory activity of ubiquinone-acetogenin hybrid inhibitor with bovine mitochondrial complex I., 13 (14): [PMID:12824040] [10.1016/s0960-894x(03)00439-6] |
| 2. Ichimaru N, Abe M, Murai M, Senoh M, Nishioka T, Miyoshi H.. (2006) Function of the alkyl side chains of Deltalac-acetogenins in the inhibitory effect on mitochondrial complex I (NADH-ubiquinone oxidoreductase)., 16 (13): [PMID:16621539] [10.1016/j.bmcl.2006.03.082] |
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