5-Chloro-7-(morpholin-4-yl-pyridin-2-yl-methyl)-quinolin-8-ol

ID: ALA4483425

Chembl Id: CHEMBL4483425

Cas Number: 622792-23-8

PubChem CID: 4179039

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O2

Molecular Weight: 355.83

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Oc1c(C(c2ccccn2)N2CCOCC2)cc(Cl)c2cccnc12

Standard InChI:  InChI=1S/C19H18ClN3O2/c20-15-12-14(19(24)17-13(15)4-3-7-22-17)18(16-5-1-2-6-21-16)23-8-10-25-11-9-23/h1-7,12,18,24H,8-11H2

Standard InChI Key:  IVBVBQKSDVSGEA-UHFFFAOYSA-N

Associated Targets(Human)

HAMP Tbio Hepcidin (386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MES-SA (905 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MES-SA/Dx5 (643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 355.83Molecular Weight (Monoisotopic): 355.1088AlogP: 3.41#Rotatable Bonds: 3
Polar Surface Area: 58.48Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.55CX Basic pKa: 5.97CX LogP: 2.79CX LogD: 2.69
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.78Np Likeness Score: -1.43

References

1.  (2012)  Novel Quinoline-Hepcidine Antagonists, 
2. Pape VFS, Palkó R, Tóth S, Szabó MJ, Sessler J, Dormán G, Enyedy ÉA, Soós T, Szatmári I, Szakács G..  (2022)  Structure-Activity Relationships of 8-Hydroxyquinoline-Derived Mannich Bases with Tertiary Amines Targeting Multidrug-Resistant Cancer.,  65  (11.0): [PMID:35613553] [10.1021/acs.jmedchem.2c00076]