The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
ID: ALA3948349
Max Phase: Preclinical
Molecular Formula: C19H15F2N3O3S
Molecular Weight: 403.41
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: C#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1
Standard InChI: InChI=1S/C19H15F2N3O3S/c1-3-7-28(26,27)24-15-6-5-14(20)16(17(15)21)18(25)13-10-23-19-12(13)8-11(4-2)9-22-19/h2,5-6,8-10,24H,3,7H2,1H3,(H,22,23)
Standard InChI Key: KZJYXJZFPQXMDG-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 403.41Molecular Weight (Monoisotopic): 403.0802AlogP: 3.21#Rotatable Bonds: 6Polar Surface Area: 91.92Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.87CX Basic pKa: 1.65CX LogP: 2.52CX LogD: 2.51Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.49Np Likeness Score: -1.53
References 1. (2012) Compounds and methods for kinase modulation, and indications thereof, 2. Klövekorn P, Pfaffenrot B, Juchum M, Selig R, Albrecht W, Zender L, Laufer SA.. (2021) From off-to on-target: New BRAF-inhibitor-template-derived compounds selectively targeting mitogen activated protein kinase kinase 4 (MKK4)., 210 [PMID:33199152 ] [10.1016/j.ejmech.2020.112963 ]
