| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2112315
Max Phase: Preclinical
Molecular Formula: C32H46O5
Molecular Weight: 510.72
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): ZK-168281
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(/C=C/C(=O)OCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14+,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1
Standard InChI Key: FUDAEUIGIJZUAY-UMIRZPQISA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
Associated Targets(non-human)
Vitamin D3 receptor A 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 510.72 | Molecular Weight (Monoisotopic): 510.3345 | AlogP: 5.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: 2.19 |
References
| 1. Tocchini-Valentini G, Rochel N, Wurtz JM, Moras D.. (2004) Crystal structures of the vitamin D nuclear receptor liganded with the vitamin D side chain analogues calcipotriol and seocalcitol, receptor agonists of clinical importance. Insights into a structural basis for the switching of calcipotriol to a receptor antagonist by further side chain modification., 47 (8): [PMID:15055995] [10.1021/jm0310582] |
| 2. Belorusova AY, Chalhoub S, Rovito D, Rochel N.. (2020) Structural Analysis of VDR Complex with ZK168281 Antagonist., 63 (17): [PMID:32787090] [10.1021/acs.jmedchem.0c00656] |
Source
Source(1):