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1-(2,3-dihydro-6-chlorochromen-4-ylideneamino)-3-(3-(4-methylpiperazin-1-yl)propyl)imidazolidine-2,4-dione ID: ALA484801
Chembl Id: CHEMBL484801
Max Phase: Preclinical
Molecular Formula: C20H26ClN5O3
Molecular Weight: 419.91
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
Standard InChI: InChI=1S/C20H26ClN5O3/c1-23-8-10-24(11-9-23)6-2-7-25-19(27)14-26(20(25)28)22-17-5-12-29-18-4-3-15(21)13-16(17)18/h3-4,13H,2,5-12,14H2,1H3/b22-17+
Standard InChI Key: ACWJDWBHADJNTQ-OQKWZONESA-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: 419.91Molecular Weight (Monoisotopic): 419.1724AlogP: 1.73#Rotatable Bonds: 5Polar Surface Area: 68.69Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.95CX Basic pKa: 7.98CX LogP: 1.07CX LogD: 0.39Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.68Np Likeness Score: -1.13
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 ]