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Isopropyl (2-amino-3-fluoro-4-((4-(trifluoromethyl)benzyl)amino)phenyl)carbamate ID: ALA4593268
Chembl Id: CHEMBL4593268
PubChem CID: 146202082
Max Phase: Preclinical
Molecular Formula: C18H19F4N3O2
Molecular Weight: 385.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)OC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
Standard InChI: InChI=1S/C18H19F4N3O2/c1-10(2)27-17(26)25-14-8-7-13(15(19)16(14)23)24-9-11-3-5-12(6-4-11)18(20,21)22/h3-8,10,24H,9,23H2,1-2H3,(H,25,26)
Standard InChI Key: VVKKYVHQVIAKFS-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 385.36Molecular Weight (Monoisotopic): 385.1413AlogP: 5.00#Rotatable Bonds: 5Polar Surface Area: 76.38Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.29CX Basic pKa: 3.14CX LogP: 3.99CX LogD: 3.99Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.50Np Likeness Score: -1.25
References 1. Liu R, Tzounopoulos T, Wipf P.. (2019) Synthesis and Optimization of Kv 7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity., 10 (6): [PMID:31223450 ] [10.1021/acsmedchemlett.9b00097 ]