| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874614
Max Phase: Preclinical
Molecular Formula: C17H10F9N5O2
Molecular Weight: 487.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)F)c1ccn2c(=O)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(C(F)(F)F)nc2c1
Standard InChI: InChI=1S/C17H10F9N5O2/c1-29(14(18)33)9-2-3-31-10(4-9)28-12(16(21,22)23)11(13(31)32)8-5-27-30(6-8)7-15(19,20)17(24,25)26/h2-6H,7H2,1H3
Standard InChI Key: UFCNUSBTDRVBSM-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid desaturase 1 145 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: 487.28 | Molecular Weight (Monoisotopic): 487.0691 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.41 | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.23 |
References
| 1. Sabnis RW.. (2021) Novel Heterocyclic Compounds as Delta-5-Desaturase Inhibitors for Treating Metabolic and Cardiovascular Diseases., 12 (8.0): [PMID:34413950] [10.1021/acsmedchemlett.1c00394] |
Source
Source(1):