| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275633
Max Phase: Preclinical
Molecular Formula: C25H40O2
Molecular Weight: 372.59
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@H](C)CC(C)(C)O)CC[C@@H]12
Standard InChI: InChI=1S/C25H40O2/c1-17-8-11-21(26)15-20(17)10-9-19-7-6-14-25(5)22(12-13-23(19)25)18(2)16-24(3,4)27/h9-10,18,21-23,26-27H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,25-/m1/s1
Standard InChI Key: ITUOXRNSZJYYMC-ILGLOGIYSA-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: 372.59 | Molecular Weight (Monoisotopic): 372.3028 | AlogP: 5.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: 2.55 |
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):