| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868627
Max Phase: Preclinical
Molecular Formula: C15H9ClF6N4O
Molecular Weight: 410.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2cnn(CCC(F)(F)F)c2)c(C(F)(F)F)nc2ccc(Cl)cn12
Standard InChI: InChI=1S/C15H9ClF6N4O/c16-9-1-2-10-24-12(15(20,21)22)11(13(27)26(10)7-9)8-5-23-25(6-8)4-3-14(17,18)19/h1-2,5-7H,3-4H2
Standard InChI Key: ZDMPWZHAMMRBMA-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: 410.70 | Molecular Weight (Monoisotopic): 410.0369 | AlogP: 4.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.58 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.84 |
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):