ID: ALA4205860
Chembl Id: CHEMBL4205860
PubChem CID: 137443821
Max Phase: Preclinical
Molecular Formula: C18H17F3N2O4S
Molecular Weight: 414.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
Standard InChI: InChI=1S/C18H17F3N2O4S/c1-27-15-7-9-16(10-8-15)28(25,26)23-12-2-11-22(17(23)24)14-5-3-13(4-6-14)18(19,20)21/h3-10H,2,11-12H2,1H3
Standard InChI Key: FEUALTSGLCXGEJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 414.41 | Molecular Weight (Monoisotopic): 414.0861 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.65 |
| 1. Xu Q, Kulkarni AA, Sajith AM, Hussein D, Brown D, Güner OF, Reddy MD, Watkins EB, Lassègue B, Griendling KK, Bowen JP.. (2018) Design, synthesis, and biological evaluation of inhibitors of the NADPH oxidase, Nox4., 26 (5): [PMID:29426628] [10.1016/j.bmc.2017.12.023] |
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