ID: ALA2036073
Chembl Id: CHEMBL2036073
PubChem CID: 70692308
Max Phase: Preclinical
Molecular Formula: C27H44O2
Molecular Weight: 400.65
Molecule Type: Small molecule
Associated Items:
Synonyms: (20R)-20-Hydroxyvitamin D3 | (20R)-20-Hydroxyvitamin D3|CHEMBL2036073
Canonical SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@](C)(O)CCCC(C)C
Standard InChI: InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27+/m0/s1
Standard InChI Key: IQEQEOBGZMEDBQ-TZOSZAOXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: 2.63 |
| 1. Lu Y, Chen J, Janjetovic Z, Michaels P, Tang EK, Wang J, Tuckey RC, Slominski AT, Li W, Miller DD.. (2012) Design, synthesis, and biological action of 20R-hydroxyvitamin D3., 55 (7): [PMID:22404326] [10.1021/jm201478e] |
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