| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1079072
Max Phase: Preclinical
Molecular Formula: C26H42O3
Molecular Weight: 402.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)[C@@H]4O[C@@H]4C3)CCC[C@]12C
Standard InChI: InChI=1S/C26H42O3/c1-17(7-5-13-25(2,3)28)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24-23(16-18)29-24/h9-10,17,20-24,27-28H,5-8,11-16H2,1-4H3/b18-9+,19-10+/t17-,20-,21+,22-,23-,24+,26-/m1/s1
Standard InChI Key: RGZNSLRVRXXNJK-GAXSSIJPSA-N
Associated Targets(Human)
Vitamin D-binding protein 57 Activities
MCF7 126967 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 D3 receptor 135 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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 |
|---|
Properties
| Molecular Weight: 402.62 | Molecular Weight (Monoisotopic): 402.3134 | AlogP: 5.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: 2.54 |
References
| 1. Sánchez-Abella L, Fernández S, Verstuyf A, Verlinden L, Gotor V, Ferrero M.. (2009) Synthesis, conformational analysis, and biological evaluation of 19-nor-vitamin D3 analogues with A-ring modifications., 52 (19): [PMID:19739672] [10.1021/jm900711d] |
Source
Source(1):