| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311498
Max Phase: Preclinical
Molecular Formula: C32H54N2O6
Molecular Weight: 562.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)NC[C@@H](C)[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/C32H54N2O6/c1-20(2)29(37)33-18-21(3)24-6-7-25-23-16-27(35)32(38)17-22(40-19-28(36)34-12-14-39-15-13-34)8-11-31(32,5)26(23)9-10-30(24,25)4/h20-27,35,38H,6-19H2,1-5H3,(H,33,37)/t21-,22+,23+,24-,25+,26+,27-,30-,31-,32+/m1/s1
Standard InChI Key: FTJSRBDTNXQZRL-ANZMIORLSA-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: 562.79 | Molecular Weight (Monoisotopic): 562.3982 | AlogP: 3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.44 | Np Likeness Score: 1.12 |
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):