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Isopropyl-2-((4-(4-(dimethylamino)piperidin-1-yl)-2-methoxyphenyl)amino)-4-(1H-indol-3-yl)pyrimidin-5-carboxylate ID: ALA5289859
Chembl Id: CHEMBL5289859
Max Phase: Preclinical
Molecular Formula: C30H36N6O3
Molecular Weight: 528.66
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2c[nH]c3ccccc23)n1
Standard InChI: InChI=1S/C30H36N6O3/c1-19(2)39-29(37)24-18-32-30(34-28(24)23-17-31-25-9-7-6-8-22(23)25)33-26-11-10-21(16-27(26)38-5)36-14-12-20(13-15-36)35(3)4/h6-11,16-20,31H,12-15H2,1-5H3,(H,32,33,34)
Standard InChI Key: PSTYPEHMIDKSSQ-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: 528.66Molecular Weight (Monoisotopic): 528.2849AlogP: 5.47#Rotatable Bonds: 8Polar Surface Area: 95.61Molecular Species: BASEHBA: 8HBD: 2#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.10CX Basic pKa: 9.78CX LogP: 5.05CX LogD: 2.70Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.29Np Likeness Score: -1.18
References 1. Grabe T, Jeyakumar K, Niggenaber J, Schulz T, Koska S, Kleinbölting S, Beck ME, Müller MP, Rauh D.. (2023) Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines., 14 (5): [PMID:37197473 ] [10.1021/acsmedchemlett.2c00514 ]
