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4-(3-cyano-6-ethoxyquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carbothioamide ID: ALA5286520
Chembl Id: CHEMBL5286520
Max Phase: Preclinical
Molecular Formula: C24H24FN5OS
Molecular Weight: 449.56
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4F)CC3)c(C#N)cc2c1
Standard InChI: InChI=1S/C24H24FN5OS/c1-2-31-19-8-9-21-17(15-19)14-18(16-26)23(27-21)29-10-5-11-30(13-12-29)24(32)28-22-7-4-3-6-20(22)25/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,28,32)
Standard InChI Key: RQXUPDSAFGWKMO-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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
Calculated Properties Molecular Weight: 449.56Molecular Weight (Monoisotopic): 449.1686AlogP: 4.55#Rotatable Bonds: 4Polar Surface Area: 64.42Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.88CX Basic pKa: 2.23CX LogP: 4.96CX LogD: 4.96Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.59Np Likeness Score: -2.25
References 1. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L.. (2023) Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases., 66 (6): [PMID:36876904 ] [10.1021/acs.jmedchem.2c02068 ]
