| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3355586
Max Phase: Preclinical
Molecular Formula: C27H44O2
Molecular Weight: 400.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
Standard InChI: InChI=1S/C27H44O2/c1-19(8-6-16-26(3,4)29)23-14-15-24-22(9-7-17-27(23,24)5)13-12-21-11-10-20(2)25(28)18-21/h12-13,19,23-25,28-29H,2,6-11,14-18H2,1,3-5H3/b21-12+,22-13+/t19-,23-,24+,25-,27-/m1/s1
Standard InChI Key: QWDHWPRHJSQLLA-XMHTUSTRSA-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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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 |
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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: 400.65 | Molecular Weight (Monoisotopic): 400.3341 | AlogP: 6.73 | #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: 5.81 | CX LogD: 5.81 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 2.47 |
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):