| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA583232
Max Phase: Preclinical
Molecular Formula: C28H46O3
Molecular Weight: 430.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](C)[C@@H]1O
Standard InChI: InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h10-12,18,20,23-26,29-31H,7-9,13-17H2,1-6H3/b12-11-/t18-,20+,23-,24-,25-,26-,28-/m1/s1
Standard InChI Key: SRIXGANURWCSOK-MFUDKMSVSA-N
Associated Targets(Human)
Vitamin D receptor 26531 Activities
Associated Targets(non-human)
Vitamin D receptor 183 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: 430.67 | Molecular Weight (Monoisotopic): 430.3447 | AlogP: 5.95 | #Rotatable Bonds: 7 |
| 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: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: 2.21 |
References
| 1. Sawada D, Katayama T, Tsukuda Y, Saito N, Takano M, Saito H, Takagi K, Ochiai E, Ishizuka S, Takenouchi K, Kittaka A.. (2009) Synthesis of 2alpha-substituted-14-epi-previtamin D3 and its genomic activity., 19 (18): [PMID:19692243] [10.1016/j.bmcl.2009.07.112] |
Source
Source(1):