| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311496
Max Phase: Preclinical
Molecular Formula: C32H53NO4
Molecular Weight: 515.78
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](OC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C32H53NO4/c1-21(2)7-6-8-22(3)25-9-10-26-29-27(12-14-32(25,26)5)31(4)13-11-24(19-23(31)20-28(29)34)37-30(35)33-15-17-36-18-16-33/h20-22,24-29,34H,6-19H2,1-5H3/t22-,24+,25-,26+,27+,28+,29+,31+,32-/m1/s1
Standard InChI Key: SJXDNUKSGNBVST-QZCWEDANSA-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: 515.78 | Molecular Weight (Monoisotopic): 515.3975 | AlogP: 6.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.30 | CX LogD: 6.30 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: 1.70 |
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):