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1-(2,3-dihydro-6-amidecarboxylchromen-4-ylideneamino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione ID: ALA474106
Chembl Id: CHEMBL474106
Max Phase: Preclinical
Molecular Formula: C22H30N6O4
Molecular Weight: 442.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(C(N)=O)cc43)C2=O)CC1
Standard InChI: InChI=1S/C22H30N6O4/c1-25-9-11-26(12-10-25)7-2-3-8-27-20(29)15-28(22(27)31)24-18-6-13-32-19-5-4-16(21(23)30)14-17(18)19/h4-5,14H,2-3,6-13,15H2,1H3,(H2,23,30)/b24-18+
Standard InChI Key: KKLNPRCVCJWFJT-HKOYGPOVSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 442.52Molecular Weight (Monoisotopic): 442.2329AlogP: 0.56#Rotatable Bonds: 7Polar Surface Area: 111.78Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.95CX Basic pKa: 8.30CX LogP: -0.17CX LogD: -1.12Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.49Np Likeness Score: -1.03
References 1. Du L, Li M, Yang Q, Tang Y, You Q, Xia L.. (2009) Molecular hybridization, synthesis, and biological evaluation of novel chroman I(Kr) and I(Ks) dual blockers., 19 (5): [PMID:19185489 ] [10.1016/j.bmcl.2009.01.022 ]