| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4073144
Max Phase: Preclinical
Molecular Formula: C27H42O4
Molecular Weight: 430.63
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](CCO)C[C@]12C
Standard InChI: InChI=1S/C27H42O4/c1-18(2)7-5-8-19(3)23-11-12-24-25(15-20(13-14-28)17-27(23,24)4)31-26(30)21-9-6-10-22(29)16-21/h6,9-10,16,18-20,23-25,28-29H,5,7-8,11-15,17H2,1-4H3/t19-,20+,23-,24+,25+,27-/m1/s1
Standard InChI Key: VPCBYTSTNYXVGN-BZMHFWMPSA-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: 430.63 | Molecular Weight (Monoisotopic): 430.3083 | AlogP: 6.20 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 6.78 | CX LogD: 6.78 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 1.78 |
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):