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1-(2,3-dihydro-6-methylchromen-4-ylideneamino)-3-(4-(4-methylpiperazin-1-yl)butyl)imidazolidine-2,4-dione ID: ALA516360
Chembl Id: CHEMBL516360
Max Phase: Preclinical
Molecular Formula: C22H31N5O3
Molecular Weight: 413.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2
Standard InChI: InChI=1S/C22H31N5O3/c1-17-5-6-20-18(15-17)19(7-14-30-20)23-27-16-21(28)26(22(27)29)9-4-3-8-25-12-10-24(2)11-13-25/h5-6,15H,3-4,7-14,16H2,1-2H3/b23-19+
Standard InChI Key: PDIVTNPHINYKJK-FCDQGJHFSA-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: 413.52Molecular Weight (Monoisotopic): 413.2427AlogP: 1.77#Rotatable Bonds: 6Polar Surface Area: 68.69Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.95CX Basic pKa: 8.30CX LogP: 1.50CX LogD: 0.55Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.53Np Likeness Score: -0.98
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 ]