| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360784
Max Phase: Preclinical
Molecular Formula: C25H36N2O2
Molecular Weight: 396.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)Cn4ccnc4)CC[C@@H]23)C[C@H]1O
Standard InChI: InChI=1S/C25H36N2O2/c1-17(15-27-12-11-26-16-27)21-8-9-22-20(5-4-10-25(21,22)3)7-6-19-13-23(28)18(2)24(29)14-19/h6-7,11-12,16-17,21-24,28-29H,2,4-5,8-10,13-15H2,1,3H3/b20-7+/t17-,21-,22+,23-,24-,25-/m1/s1
Standard InChI Key: FHDAHQFLZOYWQM-QDYAWOJKSA-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: 396.58 | Molecular Weight (Monoisotopic): 396.2777 | AlogP: 4.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 3.22 | CX LogD: 3.18 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: 1.35 |
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):