| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655061
Max Phase: Preclinical
Molecular Formula: C36H47FN2O4S
Molecular Weight: 622.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(CC(C)(C)N2CCc3cc(S(=O)(=O)Nc4ccc(OCCC5CCOCC5)cc4F)ccc3C2)cc1
Standard InChI: InChI=1S/C36H47FN2O4S/c1-35(2,3)30-9-6-27(7-10-30)24-36(4,5)39-18-14-28-22-32(12-8-29(28)25-39)44(40,41)38-34-13-11-31(23-33(34)37)43-21-17-26-15-19-42-20-16-26/h6-13,22-23,26,38H,14-21,24-25H2,1-5H3
Standard InChI Key: FJAVVGFRSRNMCU-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: 622.85 | Molecular Weight (Monoisotopic): 622.3241 | AlogP: 7.50 | #Rotatable Bonds: 10 |
| Polar Surface Area: 67.87 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.19 | CX Basic pKa: 9.01 | CX LogP: 6.87 | CX LogD: 6.24 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: -1.35 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):