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1-(6-butoxy-2,3-dihydrochromen-4-ylideneamino)-3-(3-(4-methylpiperazin-1-yl)propyl)imidazolidine-2,4-dione ID: ALA486321
Chembl Id: CHEMBL486321
Max Phase: Preclinical
Molecular Formula: C24H35N5O4
Molecular Weight: 457.58
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
Standard InChI: InChI=1S/C24H35N5O4/c1-3-4-15-32-19-6-7-22-20(17-19)21(8-16-33-22)25-29-18-23(30)28(24(29)31)10-5-9-27-13-11-26(2)12-14-27/h6-7,17H,3-5,8-16,18H2,1-2H3/b25-21+
Standard InChI Key: VQCRADFYXYZCIN-NJNXFGOHSA-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: 457.58Molecular Weight (Monoisotopic): 457.2689AlogP: 2.25#Rotatable Bonds: 9Polar Surface Area: 77.92Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.95CX Basic pKa: 7.98CX LogP: 1.63CX LogD: 0.95Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.42Np Likeness Score: -0.92
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 ]