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Ethyl 1-((4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)carbamoyl)piperidine-4-carboxylate ID: ALA4531143
Chembl Id: CHEMBL4531143
PubChem CID: 155546025
Max Phase: Preclinical
Molecular Formula: C28H32ClN7O5
Molecular Weight: 582.06
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)C1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(C)=O)n3)c(OC)c2)CC1
Standard InChI: InChI=1S/C28H32ClN7O5/c1-4-41-26(38)18-11-13-36(14-12-18)28(39)32-19-9-10-23(24(15-19)40-3)34-27-30-16-20(29)25(35-27)33-22-8-6-5-7-21(22)31-17(2)37/h5-10,15-16,18H,4,11-14H2,1-3H3,(H,31,37)(H,32,39)(H2,30,33,34,35)
Standard InChI Key: WNIQNVSYAYBNGU-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: 582.06Molecular Weight (Monoisotopic): 581.2153AlogP: 5.39#Rotatable Bonds: 9Polar Surface Area: 146.81Molecular Species: NEUTRALHBA: 9HBD: 4#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.66CX Basic pKa: 3.19CX LogP: 3.81CX LogD: 3.81Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.24Np Likeness Score: -1.59
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 ]