| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311380
Max Phase: Preclinical
Molecular Formula: C29H50O5
Molecular Weight: 478.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C29H50O5/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25(30)29(33)16-20(34-17-26(31)32)11-14-28(29,5)24(21)12-13-27(22,23)4/h18-25,30,33H,6-17H2,1-5H3,(H,31,32)/t19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1
Standard InChI Key: ONJBNHBGTZVQQU-YMNQVYQZSA-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: 478.71 | Molecular Weight (Monoisotopic): 478.3658 | AlogP: 5.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.99 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 2.12 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: 2.26 |
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):