| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655065
Max Phase: Preclinical
Molecular Formula: C37H44FN3O3S
Molecular Weight: 629.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1ccc(C(C)(C)C)nc1)N1CCc2cc(S(=O)(=O)Nc3ccc(OCCCCCc4ccccc4)cc3F)ccc2C1
Standard InChI: InChI=1S/C37H44FN3O3S/c1-27(30-15-19-36(39-25-30)37(2,3)4)41-21-20-29-23-33(17-14-31(29)26-41)45(42,43)40-35-18-16-32(24-34(35)38)44-22-10-6-9-13-28-11-7-5-8-12-28/h5,7-8,11-12,14-19,23-25,27,40H,6,9-10,13,20-22,26H2,1-4H3
Standard InChI Key: XLUJEMSFMRKHBX-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: 629.84 | Molecular Weight (Monoisotopic): 629.3087 | AlogP: 8.23 | #Rotatable Bonds: 12 |
| 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: 8.62 | CX Basic pKa: 6.60 | CX LogP: 8.63 | CX LogD: 8.54 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: -1.38 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):