| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311495
Max Phase: Preclinical
Molecular Formula: C29H50O3
Molecular Weight: 446.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](OCCO)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C29H50O3/c1-19(2)7-6-8-20(3)23-9-10-24-27-25(12-14-29(23,24)5)28(4)13-11-22(32-16-15-30)17-21(28)18-26(27)31/h18-20,22-27,30-31H,6-17H2,1-5H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1
Standard InChI Key: JLZYMXFEKQIYGR-TWOCBBPNSA-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: 446.72 | Molecular Weight (Monoisotopic): 446.3760 | AlogP: 6.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: 2.52 |
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):