| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA556716
Max Phase: Preclinical
Molecular Formula: C24H21FN2O3S
Molecular Weight: 436.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)
Standard InChI Key: OXJGQTIVCHEXQS-UHFFFAOYSA-N
Associated Targets(Human)
EPHX2 Tchem Epoxide hydratase (3844 Activities)
Liver microsomes (16955 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2J2 Tchem Cytochrome P450 2J2 (258 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Ephx2 Epoxide hydrolase 2 (342 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Liver microsomes (8692 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus (775804 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 436.51 | Molecular Weight (Monoisotopic): 436.1257 | AlogP: 4.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -1.48 |
References
| 1. Eldrup AB, Soleymanzadeh F, Taylor SJ, Muegge I, Farrow NA, Joseph D, McKellop K, Man CC, Kukulka A, De Lombaert S.. (2009) Structure-based optimization of arylamides as inhibitors of soluble epoxide hydrolase., 52 (19): [PMID:19746975] [10.1021/jm9005302] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 3. Li X, Li X, Liu F, Li S, Shi D.. (2021) Rational Multitargeted Drug Design Strategy from the Perspective of a Medicinal Chemist., 64 (15.0): [PMID:34313432] [10.1021/acs.jmedchem.1c00683] |
Source
Source(2):