| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194578
Max Phase: Preclinical
Molecular Formula: C27H31F4N3O6S
Molecular Weight: 601.62
Associated Items:
Representations
Canonical SMILES: CC(n1c(=O)n(-c2cc(OCC(F)F)ccc2F)c2cc(F)c(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21)C(C)(C)O
Standard InChI: InChI=1S/C27H31F4N3O6S/c1-15(26(2,3)37)33-21-12-17(24(35)32-27(4)7-9-41(38,39)10-8-27)19(29)13-22(21)34(25(33)36)20-11-16(5-6-18(20)28)40-14-23(30)31/h5-6,11-13,15,23,37H,7-10,14H2,1-4H3,(H,32,35)
Standard InChI Key: HOLPMTQENLFOTG-UHFFFAOYSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 2 347 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 601.62 | Molecular Weight (Monoisotopic): 601.1870 | AlogP: 3.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.96 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.38 | Np Likeness Score: -1.01 |
References
| 1. Sabnis RW.. (2022) Benzimidazolone Derivatives as DGAT2 Inhibitors for Treating Diseases., 13 (7.0): [PMID:35928852] [10.1021/acsmedchemlett.2c00247] |
Source
Source(1):