| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272411
Max Phase: Preclinical
Molecular Formula: C26H39NO4
Molecular Weight: 429.60
Associated Items:
Representations
Canonical SMILES: CC(/C=C/C(=O)NO)=C\C(C)C1CCC2/C(=C/C=C3CC(O)CC(O)C3)CCCC21C
Standard InChI: InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,19-7?,20-8+
Standard InChI Key: QOEMKJVIXGOYHR-ROTKLEPQSA-N
Associated Targets(Human)
VDR Tclin Vitamin D receptor (26531 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 429.60 | Molecular Weight (Monoisotopic): 429.2879 | AlogP: 4.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.22 | Np Likeness Score: 2.18 |
References
| 1. Li X, Li X, Liu F, Li S, Shi D.. (2021) Rational Multitargeted Drug Design Strategy from the Perspective of a Medicinal Chemist., 64 (15.0): [PMID:34313432] [10.1021/acs.jmedchem.1c00683] |
Source
Source(1):