| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4224744
Max Phase: Preclinical
Molecular Formula: C34H29FNNaO7S
Molecular Weight: 615.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(c2ccc(F)cc2)=C(c2ccc(OCCCS(=O)(=O)[O-])cc2)C(=O)N1CCC(O)(c1ccccc1)c1ccccc1.[Na+]
Standard InChI: InChI=1S/C34H30FNO7S.Na/c35-28-16-12-24(13-17-28)30-31(25-14-18-29(19-15-25)43-22-7-23-44(40,41)42)33(38)36(32(30)37)21-20-34(39,26-8-3-1-4-9-26)27-10-5-2-6-11-27;/h1-6,8-19,39H,7,20-23H2,(H,40,41,42);/q;+1/p-1
Standard InChI Key: HFIBKZUEMIHAHV-UHFFFAOYSA-M
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: 615.68 | Molecular Weight (Monoisotopic): 615.1727 | AlogP: 5.09 | #Rotatable Bonds: 12 |
| Polar Surface Area: 121.21 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.17 | CX Basic pKa: | CX LogP: 4.65 | CX LogD: 2.28 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.13 | Np Likeness Score: -0.53 |
References
| 1. Yuan X, Xia Y, Lu P, Zhu L, Zhong Y, Wang Y.. (2018) Synthesis and evaluation of 1H-pyrrole-2,5-dione derivatives as cholesterol absorption inhibitors for suppressing the formation of foam cells and inflammatory response., 26 (8): [PMID:29496412] [10.1016/j.bmc.2017.08.046] |
Source
Source(1):