| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA378356
Max Phase: Preclinical
Molecular Formula: C30H50O3
Molecular Weight: 458.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCC)[C@@H]1O
Standard InChI: InChI=1S/C30H50O3/c1-7-10-24-27(31)19-23(21(3)28(24)32)14-13-22-12-9-18-30(6)25(15-16-26(22)30)20(2)11-8-17-29(4,5)33/h13-14,20,24-28,31-33H,3,7-12,15-19H2,1-2,4-6H3/b22-13+,23-14-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
Standard InChI Key: GMZWKFJQHMQHAO-FMIFKYABSA-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 |
|---|
Vitamin D-binding protein 39 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 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: 458.73 | Molecular Weight (Monoisotopic): 458.3760 | AlogP: 6.73 | #Rotatable Bonds: 8 |
| 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: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: 2.33 |
References
| 1. Suhara Y, Nihei KI, Tanigawa H, Fujishima T, Konno K, Nakagawa K, Okano T, Takayama H.. (2000) Syntheses and biological evaluation of novel 2alpha-substituted 1alpha,25-dihydroxyvitamin D3 analogues., 10 (10): [PMID:10843234] [10.1016/s0960-894x(00)00189-x] |
| 2. Honzawa S, Suhara Y, Nihei K, Saito N, Kishimoto S, Fujishima T, Kurihara M, Sugiura T, Waku K, Takayama H, Kittaka A.. (2003) Concise synthesis and biological activities of 2alpha-alkyl- and 2alpha-(omega-hydroxyalkyl)-20-epi-1alpha,25-dihydroxyvitamin D3., 13 (20): [PMID:14505658] [10.1016/s0960-894x(03)00739-x] |
| 3. Hourai S, Fujishima T, Kittaka A, Suhara Y, Takayama H, Rochel N, Moras D.. (2006) Probing a water channel near the A-ring of receptor-bound 1 alpha,25-dihydroxyvitamin D3 with selected 2 alpha-substituted analogues., 49 (17): [PMID:16913708] [10.1021/jm0604070] |
Source
Source(1):