| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA416971
Max Phase: Preclinical
Molecular Formula: C26H42O4
Molecular Weight: 418.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)OCCC(C)(C)O)C[C@@H](O)C[C@H]1O
Standard InChI: InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23?,24+,26+/m0/s1
Standard InChI Key: DTXXSJZBSTYZKE-ZAKQEHBSSA-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: 418.62 | Molecular Weight (Monoisotopic): 418.3083 | AlogP: 4.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: 2.29 |
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] |
Source
Source(1):