| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA36592
Max Phase: Preclinical
Molecular Formula: C27H44O3
Molecular Weight: 416.65
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 1Alpha,25-Dihydroxy-Vitamin D
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@H]1O
Standard InChI: InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24?,25-,27-/m1/s1
Standard InChI Key: GMRQFYUYWCNGIN-GSMZWGLTSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Vitamin D receptor 148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Vitamin D-binding protein 39 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: 416.65 | Molecular Weight (Monoisotopic): 416.3290 | AlogP: 5.70 | #Rotatable Bonds: 6 |
| 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: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: 2.65 |
References
| 1. Ono Y, Watanabe H, Akira K, Kubodera N, Okano T, Tsugawa N, Kobayashi T. (1994) Synthesis and biological character of 1-hydroxylated vitamin D3 Analogues, 4 (12): [10.1016/S0960-894X(01)80525-4] |
| 2. Garay E, Jankowski P, Lizano P, Marczak S, Maehr H, Adorini L, Uskokovic MR, Studzinski GP.. (2007) Calcitriol derivatives with two different side-chains at C-20. Part 4: further chain modifications that alter VDR-dependent monocytic differentiation potency in human leukemia cells., 15 (13): [PMID:17485214] [10.1016/j.bmc.2007.04.034] |
Source
Source(1):