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ID: ALA4878199
Max Phase: Preclinical
Molecular Formula: C27H24N6O
Molecular Weight: 448.53
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1
Standard InChI: InChI=1S/C27H24N6O/c28-23-2-1-13-32(17-23)27(34)19-5-3-18(4-6-19)24-9-10-26-30-16-25(33(26)31-24)21-7-8-22-15-29-12-11-20(22)14-21/h3-12,14-16,23H,1-2,13,17,28H2/t23-/m0/s1
Standard InChI Key: RKNGTCDEHZFRSK-QHCPKHFHSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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
Properties Molecular Weight: 448.53Molecular Weight (Monoisotopic): 448.2012AlogP: 4.17#Rotatable Bonds: 3Polar Surface Area: 89.41Molecular Species: BASEHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 9.41CX LogP: 2.99CX LogD: 1.01Aromatic Rings: 5Heavy Atoms: 34QED Weighted: 0.45Np Likeness Score: -1.36
References 1. Bu H, Yuan X, Wu H, Zhou J, Zhang H.. (2021) Design, synthesis and biological evaluation of imidazopyridazine derivatives containing isoquinoline group as potent MNK1/2 inhibitors., 40 [PMID:33971490 ] [10.1016/j.bmc.2021.116186 ]
