| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3758310
Max Phase: Preclinical
Molecular Formula: C27H22F4N2O5S
Molecular Weight: 562.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(c2ccc(O)cc2)=C(c2ccc(F)cc2)C(=O)N1CCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C27H22F4N2O5S/c28-20-9-3-17(4-10-20)23-24(18-5-11-21(34)12-6-18)26(36)33(25(23)35)16-2-1-15-32-39(37,38)22-13-7-19(8-14-22)27(29,30)31/h3-14,32,34H,1-2,15-16H2
Standard InChI Key: HPOBJFPJDNDNPJ-UHFFFAOYSA-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: 562.54 | Molecular Weight (Monoisotopic): 562.1186 | AlogP: 4.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.90 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 4.84 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -1.04 |
References
| 1. Yuan X, Lu P, Xue X, Qin H, Fan C, Wang Y, Zhang Q.. (2016) Discovery of 2-azetidinone and 1H-pyrrole-2,5-dione derivatives containing sulfonamide group at the side chain as potential cholesterol absorption inhibitors., 26 (3): [PMID:26783178] [10.1016/j.bmcl.2015.12.077] |
Source
Source(1):