| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275631
Max Phase: Preclinical
Molecular Formula: C22H34O2
Molecular Weight: 330.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)(C)O)CC[C@@H]12
Standard InChI: InChI=1S/C22H34O2/c1-15-7-10-18(23)14-17(15)9-8-16-6-5-13-22(4)19(16)11-12-20(22)21(2,3)24/h8-9,18-20,23-24H,1,5-7,10-14H2,2-4H3/b16-8+,17-9-/t18-,19-,20+,22-/m0/s1
Standard InChI Key: JHTHNWHPKZQFFS-RPTOKDGXSA-N
Associated Targets(non-human)
Gallus gallus 1187 Activities
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: 330.51 | Molecular Weight (Monoisotopic): 330.2559 | AlogP: 4.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: 2.78 |
References
| 1. Johnson RL, Carey SC, Norman AW, Okamura WH.. (1977) Studies on vitamin D (calciferol) and its analogues. 10. Side-chain analogues of 25-hydroxyvitamin D3., 20 (1): [PMID:833826] [10.1021/jm00211a002] |
Source
Source(1):