| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873964
Max Phase: Preclinical
Molecular Formula: C22H22F2N6O3
Molecular Weight: 456.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC(F)(F)C3)cn2)c1
Standard InChI: InChI=1S/C22H22F2N6O3/c1-2-32-18-4-3-5-27-21(18)33-17-6-14(8-25-12-17)19-28-9-15(10-29-19)20(31)30-16-7-22(23,24)13-26-11-16/h3-6,8-10,12,16,26H,2,7,11,13H2,1H3,(H,30,31)/t16-/m0/s1
Standard InChI Key: STEOFTXCZZHZJZ-INIZCTEOSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 2 347 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 456.45 | Molecular Weight (Monoisotopic): 456.1721 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 6.31 | CX LogP: 1.56 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.16 |
References
| 1. Sabnis RW.. (2021) Novel Diacylglycerol Acetyltransferase 2 Inhibitors for Treating Liver Diseases., 12 (7.0): [PMID:34267875] [10.1021/acsmedchemlett.1c00319] |
Source
Source(1):