| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4542767
Max Phase: Preclinical
Molecular Formula: C25H41NO
Molecular Weight: 371.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CNc3ccc(O)cc3)CCC[C@]12C
Standard InChI: InChI=1S/C25H41NO/c1-18(2)7-5-8-19(3)23-14-15-24-20(9-6-16-25(23,24)4)17-26-21-10-12-22(27)13-11-21/h10-13,18-20,23-24,26-27H,5-9,14-17H2,1-4H3/t19-,20+,23-,24+,25-/m1/s1
Standard InChI Key: HIZRGDMETMROFK-NBABOCAUSA-N
Associated Targets(non-human)
Vitamin D receptor 250 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 371.61 | Molecular Weight (Monoisotopic): 371.3188 | AlogP: 7.10 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.36 | CX Basic pKa: 6.53 | CX LogP: 7.20 | CX LogD: 7.14 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: 1.45 |
References
| 1. Maschinot CA, Chau LQ, Wechsler-Reya RJ, Hadden MK.. (2019) Synthesis and evaluation of third generation vitamin D3 analogues as inhibitors of Hedgehog signaling., 162 [PMID:30471551] [10.1016/j.ejmech.2018.11.028] |
Source
Source(1):