| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3250185
Max Phase: Preclinical
Molecular Formula: C26H42O3
Molecular Weight: 402.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(27)16-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
Standard InChI Key: NEPGKWAOGVSEMP-ZPURXJTESA-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: 402.62 | Molecular Weight (Monoisotopic): 402.3134 | AlogP: 5.31 | #Rotatable Bonds: 5 |
| 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: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: 2.78 |
References
| 1. Mouriño A, Blair P, Wecksler W, Johnson RL, Norman AW, Okamura WH.. (1978) Studies on vitamin D (calciferol) and its analogues. 15. 24-Nor-1alpha,25-dihydroxyvitamin D3 and 24-nor-25-hydroxy-5,6-trans-vitamin D3., 21 (10): [PMID:214553] [10.1021/jm00208a005] |
Source
Source(1):