| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA211345
Max Phase: Preclinical
Molecular Formula: C30H58O4
Molecular Weight: 482.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)CCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCC(CC)CCCC)O2)O1
Standard InChI: InChI=1S/C30H58O4/c1-5-9-13-23(7-3)15-11-17-25(31)27-19-21-29(33-27)30-22-20-28(34-30)26(32)18-12-16-24(8-4)14-10-6-2/h23-32H,5-22H2,1-4H3/t23?,24?,25-,26-,27-,28-,29-,30-/m1/s1
Standard InChI Key: OPEOKUVYFKNDIO-HADAQHGQSA-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: 482.79 | Molecular Weight (Monoisotopic): 482.4335 | AlogP: 7.58 | #Rotatable Bonds: 19 |
| Polar Surface Area: 58.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 8.42 | CX LogD: 8.42 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.20 | Np Likeness Score: 1.25 |
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):