| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA211108
Max Phase: Preclinical
Molecular Formula: C34H66O4
Molecular Weight: 538.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCC)O2)O1
Standard InChI: InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-29(35)31-25-27-33(37-31)34-28-26-32(38-34)30(36)24-22-20-18-16-14-12-10-8-6-4-2/h29-36H,3-28H2,1-2H3/t29-,30-,31-,32-,33-,34-/m1/s1
Standard InChI Key: YECUSFRWCJOATD-GOSYQUBLSA-N
Associated Targets(non-human)
Mitochondrial complex I; NADH oxidoreductase 130 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 538.90 | Molecular Weight (Monoisotopic): 538.4961 | AlogP: 9.43 | #Rotatable Bonds: 25 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 10.52 | CX LogD: 10.52 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.11 | Np Likeness Score: 1.01 |
References
| 1. 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] |
Source
Source(1):