| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323449
Max Phase: Preclinical
Molecular Formula: C35H61F3O5
Molecular Weight: 618.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@@H](C(F)(F)F)OC2=O)O1
Standard InChI: InChI=1S/C35H61F3O5/c1-2-3-4-5-6-7-11-14-17-20-23-29(39)31-25-26-32(42-31)30(40)24-21-18-15-12-9-8-10-13-16-19-22-28-27-33(35(36,37)38)43-34(28)41/h27,29-33,39-40H,2-26H2,1H3/t29-,30-,31-,32-,33+/m1/s1
Standard InChI Key: ITAFHFMNKNBLSD-UPYFENACSA-N
Associated Targets(non-human)
NADH-ubiquinone oxidoreductase chain 1 124 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: 618.86 | Molecular Weight (Monoisotopic): 618.4471 | AlogP: 9.66 | #Rotatable Bonds: 26 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.80 | CX Basic pKa: | CX LogP: 11.08 | CX LogD: 11.08 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.07 | Np Likeness Score: 1.09 |
References
| 1. Kojima N, Abe M, Suga Y, Ohtsuki K, Tanaka T, Iwasaki H, Yamashita M, Miyoshi H.. (2013) Critical role of a methyl group on the γ-lactone ring of annonaceous acetogenins in the potent inhibition of mitochondrial complex I., 23 (5): [PMID:23375227] [10.1016/j.bmcl.2013.01.018] |
Source
Source(1):