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1-(6-butoxy-2,3-dihydrochromen-4-ylideneamino)-3-(4-(piperidin-1-yl)butyl)imidazolidine-2,4-dione ID: ALA475725
Chembl Id: CHEMBL475725
Max Phase: Preclinical
Molecular Formula: C25H36N4O4
Molecular Weight: 456.59
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
Standard InChI: InChI=1S/C25H36N4O4/c1-2-3-16-32-20-9-10-23-21(18-20)22(11-17-33-23)26-29-19-24(30)28(25(29)31)15-8-7-14-27-12-5-4-6-13-27/h9-10,18H,2-8,11-17,19H2,1H3/b26-22+
Standard InChI Key: QNGOGRWIZKPKHV-XTCLZLMSSA-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: 456.59Molecular Weight (Monoisotopic): 456.2737AlogP: 3.88#Rotatable Bonds: 10Polar Surface Area: 74.68Molecular Species: BASEHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.95CX Basic pKa: 9.57CX LogP: 3.15CX LogD: 1.00Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.39Np Likeness Score: -0.84
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 ]