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N-cycloheptyl-2-(4-(cyclopentyl(methyl)amino)piperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine ID: ALA451783
Chembl Id: CHEMBL451783
PubChem CID: 44561294
Max Phase: Preclinical
Molecular Formula: C28H43N5O2
Molecular Weight: 481.69
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2nc(N3CCC(N(C)C4CCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
Standard InChI: InChI=1S/C28H43N5O2/c1-32(21-12-8-9-13-21)22-14-16-33(17-15-22)28-30-24-19-26(35-3)25(34-2)18-23(24)27(31-28)29-20-10-6-4-5-7-11-20/h18-22H,4-17H2,1-3H3,(H,29,30,31)
Standard InChI Key: DGLJOEVJJUYDCB-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: 481.69Molecular Weight (Monoisotopic): 481.3417AlogP: 5.62#Rotatable Bonds: 7Polar Surface Area: 62.75Molecular Species: BASEHBA: 7HBD: 1#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 10.71CX LogP: 5.59CX LogD: 2.32Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.51Np Likeness Score: -0.99
References 1. Yokoyama K, Ishikawa N, Igarashi S, Kawano N, Hattori K, Miyazaki T, Ogino S, Matsumoto Y, Takeuchi M, Ohta M.. (2008) Discovery of potent CCR4 antagonists: Synthesis and structure-activity relationship study of 2,4-diaminoquinazolines., 16 (14): [PMID:18539035 ] [10.1016/j.bmc.2008.05.036 ]