| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311497
Max Phase: Preclinical
Molecular Formula: C28H47NO6
Molecular Weight: 493.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C28H47NO6/c1-18(16-30)21-4-5-22-20-14-24(31)28(33)15-19(35-17-25(32)29-10-12-34-13-11-29)6-9-27(28,3)23(20)7-8-26(21,22)2/h18-24,30-31,33H,4-17H2,1-3H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1
Standard InChI Key: YJDJMKIHVGLLFG-FWDAHSSNSA-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: 493.69 | Molecular Weight (Monoisotopic): 493.3403 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: 1.63 |
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):