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N-(4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)morpholine-4-carboxamide ID: ALA4562805
Chembl Id: CHEMBL4562805
PubChem CID: 155559863
Max Phase: Preclinical
Molecular Formula: C24H26ClN7O4
Molecular Weight: 511.97
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(NC(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
Standard InChI: InChI=1S/C24H26ClN7O4/c1-15(33)27-18-5-3-4-6-19(18)29-22-17(25)14-26-23(31-22)30-20-8-7-16(13-21(20)35-2)28-24(34)32-9-11-36-12-10-32/h3-8,13-14H,9-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)
Standard InChI Key: UQWDXRWKSYDDTE-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
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: 511.97Molecular Weight (Monoisotopic): 511.1735AlogP: 4.45#Rotatable Bonds: 7Polar Surface Area: 129.74Molecular Species: NEUTRALHBA: 8HBD: 4#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.66CX Basic pKa: 3.19CX LogP: 3.02CX LogD: 3.02Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.37Np Likeness Score: -1.80
References 1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X.. (2019) An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects., 27 (20): [PMID:31492532 ] [10.1016/j.bmc.2019.115051 ]