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1-(2-(dimethylamino)ethyl)-3-(4-(1-(2-methoxyethyl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-8-yl)phenyl)-1-methylurea ID: ALA5191914
Chembl Id: CHEMBL5191914
PubChem CID: 168284896
Max Phase: Preclinical
Molecular Formula: C26H32N6O3
Molecular Weight: 476.58
Associated Items:
Names and Identifiers Canonical SMILES: COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N(C)CCN(C)C)cc4)cc3c21
Standard InChI: InChI=1S/C26H32N6O3/c1-29(2)12-13-30(3)25(33)28-20-9-6-18(7-10-20)19-8-11-22-21(16-19)24-23(17-27-22)31(4)26(34)32(24)14-15-35-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,33)
Standard InChI Key: MUJKEIRJDYAFJJ-UHFFFAOYSA-N
Associated Targets(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: 476.58Molecular Weight (Monoisotopic): 476.2536AlogP: 3.23#Rotatable Bonds: 8Polar Surface Area: 84.63Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.40CX Basic pKa: 8.46CX LogP: 2.36CX LogD: 1.27Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.42Np Likeness Score: -1.47
References 1. Dimitrov T, Anli C, Moschopoulou AA, Kronenberger T, Kudolo M, Geibel C, Schwalm MP, Knapp S, Zender L, Forster M, Laufer S.. (2022) Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity., 235 [PMID:35325634 ] [10.1016/j.ejmech.2022.114234 ]