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(+/-)-N-{(4-Chlorophenyl)[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-6-methoxy-4-aminoquinoline ID: ALA498011
Chembl Id: CHEMBL498011
PubChem CID: 25003428
Max Phase: Preclinical
Molecular Formula: C28H28ClN3O
Molecular Weight: 458.01
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2nccc(NC(c3ccc(Cl)cc3)c3ccc(CN4CCCC4)cc3)c2c1
Standard InChI: InChI=1S/C28H28ClN3O/c1-33-24-12-13-26-25(18-24)27(14-15-30-26)31-28(22-8-10-23(29)11-9-22)21-6-4-20(5-7-21)19-32-16-2-3-17-32/h4-15,18,28H,2-3,16-17,19H2,1H3,(H,30,31)
Standard InChI Key: ZPQCQSBWSHMMGA-UHFFFAOYSA-N
Associated Targets(Human) 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: 458.01Molecular Weight (Monoisotopic): 457.1921AlogP: 6.69#Rotatable Bonds: 7Polar Surface Area: 37.39Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.31CX LogP: 5.91CX LogD: 3.31Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.34Np Likeness Score: -1.21
References 1. Gemma S, Campiani G, Butini S, Joshi BP, Kukreja G, Coccone SS, Bernetti M, Persico M, Nacci V, Fiorini I, Novellino E, Taramelli D, Basilico N, Parapini S, Yardley V, Croft S, Keller-Maerki S, Rottmann M, Brun R, Coletta M, Marini S, Guiso G, Caccia S, Fattorusso C.. (2009) Combining 4-aminoquinoline- and clotrimazole-based pharmacophores toward innovative and potent hybrid antimalarials., 52 (2): [PMID:19113955 ] [10.1021/jm801352s ]