| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655062
Max Phase: Preclinical
Molecular Formula: C35H46FN3O2S
Molecular Weight: 591.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(C(C)(C)N2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
Standard InChI: InChI=1S/C35H46FN3O2S/c1-34(2,3)33-18-15-29(23-37-33)35(4,5)39-20-19-27-22-30(16-14-28(27)24-39)42(40,41)38-32-17-13-26(21-31(32)36)12-8-11-25-9-6-7-10-25/h13-18,21-23,25,38H,6-12,19-20,24H2,1-5H3
Standard InChI Key: JCNQDFRFATVEQS-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: 591.84 | Molecular Weight (Monoisotopic): 591.3295 | AlogP: 8.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 6.84 | CX LogP: 8.60 | CX LogD: 8.59 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -1.28 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):