| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425041
Max Phase: Preclinical
Molecular Formula: C18H32O3
Molecular Weight: 296.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](COC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
Standard InChI: InChI=1S/C18H32O3/c1-12(11-21-16(20)17(2,3)4)13-8-9-14-15(19)7-6-10-18(13,14)5/h12-15,19H,6-11H2,1-5H3/t12-,13-,14+,15+,18-/m1/s1
Standard InChI Key: KKIJMEVZCRQJFP-KAYRBKQESA-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: 296.45 | Molecular Weight (Monoisotopic): 296.2351 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: 1.90 |
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):