| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311375
Max Phase: Preclinical
Molecular Formula: C33H55NO4
Molecular Weight: 529.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C33H55NO4/c1-23(2)7-6-14-33(5,36)29-11-10-27-26-9-8-24-21-25(38-22-30(35)34-17-19-37-20-18-34)12-15-31(24,3)28(26)13-16-32(27,29)4/h8,23,25-29,36H,6-7,9-22H2,1-5H3/t25-,26-,27-,28-,29-,31-,32-,33-/m0/s1
Standard InChI Key: AHKIBQGRUOHZLL-KGQPXBGFSA-N
Associated Targets(Human)
Niemann-Pick C1-like protein 1 346 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: 529.81 | Molecular Weight (Monoisotopic): 529.4131 | AlogP: 6.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: 1.40 |
References
| 1. Ohgane K, Karaki F, Noguchi-Yachide T, Dodo K, Hashimoto Y.. (2014) Structure-activity relationships of oxysterol-derived pharmacological chaperones for Niemann-Pick type C1 protein., 24 (15): [PMID:24928400] [10.1016/j.bmcl.2014.05.064] |
Source
Source(1):