| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350826
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)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCCC)[C@@H]1O
Standard InChI: InChI=1S/C31H52O3/c1-7-8-13-25-28(32)20-24(22(3)29(25)33)15-14-23-12-10-19-31(6)26(16-17-27(23)31)21(2)11-9-18-30(4,5)34/h14-15,21,25-29,32-34H,3,7-13,16-20H2,1-2,4-6H3/b23-14+,24-15-/t21-,25-,26+,27-,28+,29+,31+/m0/s1
Standard InChI Key: ADZONBROLVQJSC-LKMBOLLMSA-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 |
|---|
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: 472.75 | Molecular Weight (Monoisotopic): 472.3916 | AlogP: 7.12 | #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: 6.16 | CX LogD: 6.16 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: 2.28 |
References
| 1. 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] |
Source
Source(1):