| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349826
Max Phase: Preclinical
Molecular Formula: C27H44O3
Molecular Weight: 416.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1
Standard InChI Key: BJYLYJCXYAMOFT-SEZLTJOTSA-N
Associated Targets(Human)
HL-60 67320 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: 416.65 | Molecular Weight (Monoisotopic): 416.3290 | AlogP: 5.56 | #Rotatable Bonds: 6 |
| 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: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 2.85 |
References
| 1. Oshida J, Okamoto M, Ishizuka S, Azuma S.. (1999) Synthesis and biological evaluation of 1alpha,24-dihydroxy-25-nitrovitamin D3., 9 (3): [PMID:10091688] [10.1016/s0960-894x(99)00013-x] |
Source
Source(1):