| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877520
Max Phase: Preclinical
Molecular Formula: C22H22F2N6O3
Molecular Weight: 456.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNC[C@@H](F)C3)cn2)c1
Standard InChI: InChI=1S/C22H22F2N6O3/c1-2-32-19-5-16(24)10-29-22(19)33-18-3-13(6-25-12-18)20-27-7-14(8-28-20)21(31)30-17-4-15(23)9-26-11-17/h3,5-8,10,12,15,17,26H,2,4,9,11H2,1H3,(H,30,31)/t15-,17-/m0/s1
Standard InChI Key: AURKSSULMWZOAP-RDJZCZTQSA-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: 2.69 | #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: 7.97 | CX LogP: 1.12 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.26 |
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):