ID: ALA457687
Max Phase: Preclinical
Molecular Formula: C28H44F2
Molecular Weight: 418.66
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Trisnorsqualene Difluoromethylidene
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(F)F
Standard InChI: InChI=1S/C28H44F2/c1-23(2)13-9-16-26(5)19-10-17-24(3)14-7-8-15-25(4)18-11-20-27(6)21-12-22-28(29)30/h13-15,19-20,22H,7-12,16-18,21H2,1-6H3/b24-14+,25-15+,26-19+,27-20+
Standard InChI Key: VSXSIZULFIRURF-OGDZRKEVSA-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: 418.66 | Molecular Weight (Monoisotopic): 418.3411 | AlogP: 10.42 | #Rotatable Bonds: 15 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.97 | CX LogD: 9.97 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: 1.05 |
| 1. Abe I, Kashiwagi Y, Noguchi H, Tanaka T, Ikeshiro Y, Kashiwada Y.. (2001) Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase., 64 (8): [PMID:11520216] [10.1021/np010100y] |
Source(1):
