| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655063
Max Phase: Preclinical
Molecular Formula: C32H36F4N2O3S
Molecular Weight: 604.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(CCCC2CCCC2)cc1F)c1ccc2c(c1)CCN(CCc1ccc(OC(F)(F)F)cc1)C2
Standard InChI: InChI=1S/C32H36F4N2O3S/c33-30-20-25(7-3-6-23-4-1-2-5-23)10-15-31(30)37-42(39,40)29-14-11-27-22-38(19-17-26(27)21-29)18-16-24-8-12-28(13-9-24)41-32(34,35)36/h8-15,20-21,23,37H,1-7,16-19,22H2
Standard InChI Key: BVVXFUQDWXPMHJ-UHFFFAOYSA-N
Associated Targets(Human)
2-acylglycerol O-acyltransferase 2 219 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: 604.71 | Molecular Weight (Monoisotopic): 604.2383 | AlogP: 7.64 | #Rotatable Bonds: 11 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 7.77 | CX LogP: 8.67 | CX LogD: 8.38 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.23 | Np Likeness Score: -1.26 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):