| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA454141
Max Phase: Preclinical
Molecular Formula: C31H52O3
Molecular Weight: 472.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@H](CCCC)C[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24-,26-,27-,28+,29+,30+,31-/m1/s1
Standard InChI Key: CJFXAKUNOBKWSJ-ATZUXSORSA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
HEK293 82097 Activities
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HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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: 472.75 | Molecular Weight (Monoisotopic): 472.3916 | AlogP: 6.98 | #Rotatable Bonds: 9 |
| 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: 6.13 | CX LogD: 6.13 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: 2.51 |
References
| 1. Inaba Y, Yoshimoto N, Sakamaki Y, Nakabayashi M, Ikura T, Tamamura H, Ito N, Shimizu M, Yamamoto K.. (2009) A new class of vitamin D analogues that induce structural rearrangement of the ligand-binding pocket of the receptor., 52 (5): [PMID:19193059] [10.1021/jm8014348] |
Source
Source(1):