| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2424944
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](COC(=O)c1ccccc1O)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
Standard InChI: InChI=1S/C20H28O4/c1-13(12-24-19(23)14-6-3-4-7-17(14)21)15-9-10-16-18(22)8-5-11-20(15,16)2/h3-4,6-7,13,15-16,18,21-22H,5,8-12H2,1-2H3/t13-,15-,16+,18+,20-/m1/s1
Standard InChI Key: PLLIFMBYXYDNCU-FBXVJESZSA-N
Associated Targets(Human)
HT-29 80576 Activities
Associated Targets(non-human)
Vitamin D receptor 250 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 4.71 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: 1.62 |
References
| 1. DeBerardinis AM, Lemieux S, Hadden MK.. (2013) Analogues of the Inhoffen-Lythgoe diol with anti-proliferative activity., 23 (19): [PMID:23972439] [10.1016/j.bmcl.2013.07.054] |
Source
Source(1):