[2-(4-Fluoro-phenyl)-quinolin-4-yl]-(4-pyrrolidin-1-yl-butyl)-amine

ID: ALA21664

Chembl Id: CHEMBL21664

Cas Number: 510755-19-8

PubChem CID: 11068487

Max Phase: Preclinical

Molecular Formula: C23H26FN3

Molecular Weight: 363.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2cc(NCCCCN3CCCC3)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C23H26FN3/c24-19-11-9-18(10-12-19)22-17-23(20-7-1-2-8-21(20)26-22)25-13-3-4-14-27-15-5-6-16-27/h1-2,7-12,17H,3-6,13-16H2,(H,25,26)

Standard InChI Key:  OOAMGRPGIZHSMA-UHFFFAOYSA-N

Associated Targets(non-human)

WEHI (120 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 363.48Molecular Weight (Monoisotopic): 363.2111AlogP: 5.33#Rotatable Bonds: 7
Polar Surface Area: 28.16Molecular Species: BASEHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.07CX LogP: 4.78CX LogD: 1.81
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.58Np Likeness Score: -1.50

References

1. Strekowski L, Say M, Henary M, Ruiz P, Manzel L, Macfarlane DE, Bojarski AJ..  (2003)  Synthesis and activity of substituted 2-phenylquinolin-4-amines, antagonists of immunostimulatory CpG-oligodeoxynucleotides.,  46  (7): [PMID:12646034] [10.1021/jm020374y]
2. Paliakov E, Henary M, Say M, Patterson SE, Parker A, Manzel L, Macfarlane DE, Bojarski AJ, Strekowski L..  (2007)  Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides.,  15  (1): [PMID:17049254] [10.1016/j.bmc.2006.09.059]

Source