| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311379
Max Phase: Preclinical
Molecular Formula: C33H59NO6
Molecular Weight: 565.84
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)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C33H59NO6/c1-22(2)7-6-8-23(3)26-9-10-27-25-19-29(37)33(39)20-24(40-21-30(38)34(15-17-35)16-18-36)11-14-32(33,5)28(25)12-13-31(26,27)4/h22-29,35-37,39H,6-21H2,1-5H3/t23-,24+,25+,26-,27+,28+,29-,31-,32-,33+/m1/s1
Standard InChI Key: LSUMIUMRHIQUIT-VPEWLHCBSA-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: 565.84 | Molecular Weight (Monoisotopic): 565.4342 | AlogP: 4.39 | #Rotatable Bonds: 12 |
| Polar Surface Area: 110.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: 1.62 |
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):