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4-(3-chlorophenyl)-N-(4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)pyrimidin-2-amine ID: ALA5283041
Chembl Id: CHEMBL5283041
Max Phase: Preclinical
Molecular Formula: C22H21ClF3N5
Molecular Weight: 447.89
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C22H21ClF3N5/c1-30-9-11-31(12-10-30)20-6-5-17(14-18(20)22(24,25)26)28-21-27-8-7-19(29-21)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H,27,28,29)
Standard InChI Key: CSIMBPGKVWPGTE-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: 447.89Molecular Weight (Monoisotopic): 447.1438AlogP: 5.31#Rotatable Bonds: 4Polar Surface Area: 44.29Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 7.66CX LogP: 5.64CX LogD: 5.19Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.59Np Likeness Score: -1.75
References 1. Wlodarchak N, Feltenberger JB, Ye Z, Beczkiewicz J, Procknow R, Yan G, King TM, Golden JE, Striker R.. (2021) Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry., 12 (2.0): [PMID:35035774 ] [10.1021/acsmedchemlett.0c00580 ]
