| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4867621
Max Phase: Preclinical
Molecular Formula: C22H23FN6O3
Molecular Weight: 438.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@@H]3F)cn2)c1
Standard InChI: InChI=1S/C22H23FN6O3/c1-2-31-19-4-3-6-26-22(19)32-16-8-14(9-25-12-16)20-27-10-15(11-28-20)21(30)29-18-13-24-7-5-17(18)23/h3-4,6,8-12,17-18,24H,2,5,7,13H2,1H3,(H,29,30)/t17-,18+/m0/s1
Standard InChI Key: BYEBWRQMQJIYTL-ZWKOTPCHSA-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: 438.46 | Molecular Weight (Monoisotopic): 438.1816 | AlogP: 2.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.15 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 9.03 | CX LogP: 0.98 | CX LogD: -0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.19 |
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):