| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3775171
Max Phase: Preclinical
Molecular Formula: C21H26O2
Molecular Weight: 310.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=C/c1c(C)cc(C)c(C)c1C)=C\C=C\C(C)=C\C(=O)O
Standard InChI: InChI=1S/C21H26O2/c1-14(8-7-9-15(2)12-21(22)23)10-11-20-17(4)13-16(3)18(5)19(20)6/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
Standard InChI Key: DKBBCTUPHDHVRX-AQFIFDHZSA-N
Associated Targets(non-human)
Dhcr24 Delta(24)-sterol reductase (37 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: 310.44 | Molecular Weight (Monoisotopic): 310.1933 | AlogP: 5.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.77 | CX Basic pKa: | CX LogP: 6.26 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: 1.22 |
References
| 1. Korade Z, Kim HY, Tallman KA, Liu W, Koczok K, Balogh I, Xu L, Mirnics K, Porter NA.. (2016) The Effect of Small Molecules on Sterol Homeostasis: Measuring 7-Dehydrocholesterol in Dhcr7-Deficient Neuro2a Cells and Human Fibroblasts., 59 (3): [PMID:26789657] [10.1021/acs.jmedchem.5b01696] |
Source
Source(1):