| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655072
Max Phase: Preclinical
Molecular Formula: C37H47FN2O2S
Molecular Weight: 602.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(CC2(N3CCc4cc(S(=O)(=O)Nc5ccc(CCCC6CCCC6)cc5F)ccc4C3)CC2)cc1
Standard InChI: InChI=1S/C37H47FN2O2S/c1-36(2,3)32-15-11-29(12-16-32)25-37(20-21-37)40-22-19-30-24-33(17-14-31(30)26-40)43(41,42)39-35-18-13-28(23-34(35)38)10-6-9-27-7-4-5-8-27/h11-18,23-24,27,39H,4-10,19-22,25-26H2,1-3H3
Standard InChI Key: ABLJJGMUTNKNPJ-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: 602.86 | Molecular Weight (Monoisotopic): 602.3342 | AlogP: 8.57 | #Rotatable Bonds: 10 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 7.92 | CX LogP: 9.06 | CX LogD: 8.71 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.25 | Np Likeness Score: -0.89 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):