| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459512
Max Phase: Preclinical
Molecular Formula: C24H39NO2
Molecular Weight: 373.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H](Nc3cccc(O)c3)CCC[C@]12C
Standard InChI: InChI=1S/C24H39NO2/c1-17(8-6-14-23(2,3)27)20-12-13-21-22(11-7-15-24(20,21)4)25-18-9-5-10-19(26)16-18/h5,9-10,16-17,20-22,25-27H,6-8,11-15H2,1-4H3/t17-,20-,21+,22+,24-/m1/s1
Standard InChI Key: NMSKZEJRQYQJER-GOBSUPISSA-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: 373.58 | Molecular Weight (Monoisotopic): 373.2981 | AlogP: 5.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.79 | CX Basic pKa: 4.53 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: 1.49 |
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):