| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2407294
Max Phase: Preclinical
Molecular Formula: C27H40O3
Molecular Weight: 412.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cccc(C(=O)O[C@H]2CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)c1
Standard InChI: InChI=1S/C27H40O3/c1-18(2)9-6-10-19(3)23-14-15-24-25(13-8-16-27(23,24)5)30-26(29)22-12-7-11-21(17-22)20(4)28/h7,11-12,17-19,23-25H,6,8-10,13-16H2,1-5H3/t19-,23-,24+,25+,27-/m1/s1
Standard InChI Key: WNDKUXZHQJANCM-RDKKGYDHSA-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: 412.61 | Molecular Weight (Monoisotopic): 412.2977 | AlogP: 7.09 | #Rotatable Bonds: 8 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.35 | CX LogD: 7.35 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: 1.29 |
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):