| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514971
Max Phase: Preclinical
Molecular Formula: C15H15FN2O3
Molecular Weight: 290.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(NC(=O)Nc2cccc(F)c2)c1
Standard InChI: InChI=1S/C15H15FN2O3/c1-20-12-6-7-14(21-2)13(9-12)18-15(19)17-11-5-3-4-10(16)8-11/h3-9H,1-2H3,(H2,17,18,19)
Standard InChI Key: TUUXZSFROGBKSI-UHFFFAOYSA-N
Associated Targets(non-human)
Fatty acid desaturase 1 136 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: 290.29 | Molecular Weight (Monoisotopic): 290.1067 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.55 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -1.81 |
References
| 1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J.. (2016) T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time., 7 (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241] |
Source
Source(1):