| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3655068
Max Phase: Preclinical
Molecular Formula: C31H35F4N3O2S
Molecular Weight: 589.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1ccc(C(F)(F)F)nc1)N1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
Standard InChI: InChI=1S/C31H35F4N3O2S/c1-21(25-11-14-30(36-19-25)31(33,34)35)38-16-15-24-18-27(12-10-26(24)20-38)41(39,40)37-29-13-9-23(17-28(29)32)8-4-7-22-5-2-3-6-22/h9-14,17-19,21-22,37H,2-8,15-16,20H2,1H3
Standard InChI Key: VKAVJHAAWPAMEC-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: 589.70 | Molecular Weight (Monoisotopic): 589.2386 | AlogP: 7.67 | #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: 8.55 | CX Basic pKa: 6.40 | CX LogP: 7.78 | CX LogD: 7.71 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -1.37 |
References
| 1. (2015) Nitrogen-containing condensed heterocyclic compound, |
Source
Source(1):