| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4078710
Max Phase: Preclinical
Molecular Formula: C27H42O3
Molecular Weight: 414.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1C[C@H](OC(=O)c2cccc(O)c2)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)C1
Standard InChI: InChI=1S/C27H42O3/c1-6-20-15-25(30-26(29)21-11-8-12-22(28)16-21)24-14-13-23(27(24,5)17-20)19(4)10-7-9-18(2)3/h8,11-12,16,18-20,23-25,28H,6-7,9-10,13-15,17H2,1-5H3/t19-,20-,23-,24+,25+,27-/m1/s1
Standard InChI Key: FCPVDKMCFBQSAB-OKBOUIMISA-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: 414.63 | Molecular Weight (Monoisotopic): 414.3134 | AlogP: 7.23 | #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: 8.22 | CX LogD: 8.21 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: 1.57 |
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):