| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350875
Max Phase: Preclinical
Molecular Formula: C27H44O3
Molecular Weight: 416.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCC[C@@](C)(O)CO)CC[C@@H]12
Standard InChI: InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26-,27-/m1/s1
Standard InChI Key: QOWCBCXATJITSI-IBLPRGGXSA-N
Associated Targets(non-human)
Vitamin D-binding protein 39 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: 416.65 | Molecular Weight (Monoisotopic): 416.3290 | AlogP: 5.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: 2.65 |
References
| 1. Gill HS, Londowski JM, Corradino RA, Zinsmeister AR, Kumar R.. (1990) Synthesis and biological activity of novel vitamin D analogues: 24,24-difluoro-25-hydroxy-26,27-dimethylvitamin D3 and 24,24-difluoro-1 alpha,25-dihydroxy-26,27-dimethylvitamin D3., 33 (2): [PMID:2153815] [10.1021/jm00164a003] |
Source
Source(1):