| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4063948
Max Phase: Preclinical
Molecular Formula: C31H48O3
Molecular Weight: 468.72
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(O)c3)C[C@H](C3CCCCC3)C[C@]12C
Standard InChI: InChI=1S/C31H48O3/c1-21(2)10-8-11-22(3)27-16-17-28-29(34-30(33)24-14-9-15-26(32)18-24)19-25(20-31(27,28)4)23-12-6-5-7-13-23/h9,14-15,18,21-23,25,27-29,32H,5-8,10-13,16-17,19-20H2,1-4H3/t22-,25+,27-,28+,29+,31-/m1/s1
Standard InChI Key: JKLNDNPIMNYTMX-YZIBVBPZSA-N
Associated Targets(non-human)
Vitamin D receptor 250 Activities
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: 468.72 | Molecular Weight (Monoisotopic): 468.3603 | AlogP: 8.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 9.38 | CX LogD: 9.37 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: 1.53 |
References
| 1. Maschinot CA, Hadden MK.. (2017) Synthesis and evaluation of vitamin D3 analogues with C-11 modifications as inhibitors of Hedgehog signaling., 27 (17): [PMID:28780161] [10.1016/j.bmcl.2017.07.060] |
Source
Source(1):