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ID: ALA4846221
Max Phase: Preclinical
Molecular Formula: C21H15ClFN3O3S
Molecular Weight: 443.89
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
Standard InChI: InChI=1S/C21H15ClFN3O3S/c1-30(28,29)26-18-4-2-3-15(19(18)23)20(27)17-11-25-21-16(17)9-13(10-24-21)12-5-7-14(22)8-6-12/h2-11,26H,1H3,(H,24,25)
Standard InChI Key: MCDXJMBWIHHQNJ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 443.89Molecular Weight (Monoisotopic): 443.0507AlogP: 4.62#Rotatable Bonds: 5Polar Surface Area: 91.92Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.58CX Basic pKa: 2.31CX LogP: 3.45CX LogD: 3.42Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.44Np Likeness Score: -1.25
References 1. 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 ]
