| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2407296
Max Phase: Preclinical
Molecular Formula: C26H38O4
Molecular Weight: 414.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(C(=O)O)c3)CCC[C@]12C
Standard InChI: InChI=1S/C26H38O4/c1-17(2)8-5-9-18(3)21-13-14-22-23(12-7-15-26(21,22)4)30-25(29)20-11-6-10-19(16-20)24(27)28/h6,10-11,16-18,21-23H,5,7-9,12-15H2,1-4H3,(H,27,28)/t18-,21-,22+,23+,26-/m1/s1
Standard InChI Key: RBPDQJBCHHADKI-WTVVEIOFSA-N
Associated Targets(Human)
Vitamin D receptor 26531 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 |
|---|
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: 414.59 | Molecular Weight (Monoisotopic): 414.2770 | AlogP: 6.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 7.45 | CX LogD: 4.21 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: 1.39 |
References
| 1. DeBerardinis AM, Banerjee U, Hadden MK.. (2013) Identification of vitamin d3-based hedgehog pathway inhibitors that incorporate an aromatic a-ring isostere., 4 (7): [PMID:24900716] [10.1021/ml400014t] |
Source
Source(1):