| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2407298
Max Phase: Preclinical
Molecular Formula: C26H41NO2
Molecular Weight: 399.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1cccc(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/C26H41NO2/c1-18(2)9-6-10-19(3)22-14-15-23-24(13-8-16-26(22,23)4)29-25(28)20-11-7-12-21(17-20)27-5/h7,11-12,17-19,22-24,27H,6,8-10,13-16H2,1-5H3/t19-,22-,23+,24+,26-/m1/s1
Standard InChI Key: GCQNLSYLQKUNKK-PRPRSFIFSA-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: 399.62 | Molecular Weight (Monoisotopic): 399.3137 | AlogP: 6.93 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.70 | CX LogP: 7.27 | CX LogD: 7.27 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: 1.28 |
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):