| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3355590
Max Phase: Preclinical
Molecular Formula: C28H44O2
Molecular Weight: 412.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC(=C)[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
Standard InChI: InChI=1S/C28H44O2/c1-19(9-7-15-27(4,5)30)24-13-14-25-22(10-8-16-28(24,25)6)11-12-23-18-26(29)21(3)17-20(23)2/h11-12,19,24-26,29-30H,2-3,7-10,13-18H2,1,4-6H3/b22-11+,23-12-/t19-,24-,25+,26-,28-/m1/s1
Standard InChI Key: AZNYOYSCSXVRJD-YBEZROAXSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Vitamin D receptor 379 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 60 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 412.66 | Molecular Weight (Monoisotopic): 412.3341 | AlogP: 6.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: 2.33 |
References
| 1. Sibilska IK, Sicinski RR, Ochalek JT, Plum LA, DeLuca HF.. (2014) Synthesis and Biological Activity of 25-Hydroxy-2-methylene-vitamin D3 analogues monohydroxylated in the A-ring., 57 (20): [PMID:25221942] [10.1021/jm500750b] |
Source
Source(1):