| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360783
Max Phase: Preclinical
Molecular Formula: C31H44O4S
Molecular Weight: 512.76
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)CCCOS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
Standard InChI: InChI=1S/C31H44O4S/c1-22-9-15-28(16-10-22)36(33,34)35-20-6-7-24(3)29-17-18-30-25(8-5-19-31(29,30)4)12-13-26-21-27(32)14-11-23(26)2/h9-10,12-13,15-16,24,27,29-30,32H,2,5-8,11,14,17-21H2,1,3-4H3/b25-12+,26-13-/t24-,27+,29-,30+,31-/m1/s1
Standard InChI Key: AZKXCNCXNFDOFT-MXCOKSJOSA-N
Associated Targets(Human)
Cytochrome P450 24A1 161 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: 512.76 | Molecular Weight (Monoisotopic): 512.2960 | AlogP: 7.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: 1.63 |
References
| 1. Ferla S, Aboraia AS, Brancale A, Pepper CJ, Zhu J, Ochalek JT, DeLuca HF, Simons C.. (2014) Small-molecule inhibitors of 25-hydroxyvitamin D-24-hydroxylase (CYP24A1): synthesis and biological evaluation., 57 (18): [PMID:25148392] [10.1021/jm5009314] |
Source
Source(1):