| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3311367
Max Phase: Preclinical
Molecular Formula: C28H48O2
Molecular Weight: 416.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C28H48O2/c1-19(8-7-15-26(2,3)29)23-11-12-24-22-10-9-20-18-21(30-6)13-16-27(20,4)25(22)14-17-28(23,24)5/h9,19,21-25,29H,7-8,10-18H2,1-6H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
Standard InChI Key: ICKQMIJINGRWRF-JDTILAPWSA-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: 416.69 | Molecular Weight (Monoisotopic): 416.3654 | AlogP: 7.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.28 | CX LogD: 6.28 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: 2.44 |
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):