| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655067
Max Phase: Preclinical
Molecular Formula: C32H37F4N3O3S
Molecular Weight: 619.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1ccc(OCC(F)(F)F)nc1)N1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
Standard InChI: InChI=1S/C32H37F4N3O3S/c1-22(26-11-14-31(37-19-26)42-21-32(34,35)36)39-16-15-25-18-28(12-10-27(25)20-39)43(40,41)38-30-13-9-24(17-29(30)33)8-4-7-23-5-2-3-6-23/h9-14,17-19,22-23,38H,2-8,15-16,20-21H2,1H3
Standard InChI Key: CICNJSHZZQVTQF-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: 619.73 | Molecular Weight (Monoisotopic): 619.2492 | AlogP: 7.59 | #Rotatable Bonds: 11 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 6.34 | CX LogP: 7.90 | CX LogD: 7.84 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: -1.55 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):