6-(3,4-Difluorophenyl)-3-(4'-fluoro-6-((S)-pyrrolidin-3-yloxy)-[1,1'-biphenyl]-3-yl)-7-((S)-pyrrolidin-3-yloxy)quinoline Dihydrochloride

ID: ALA4782234

PubChem CID: 138688911

Max Phase: Preclinical

Molecular Formula: C35H32Cl2F3N3O2

Molecular Weight: 581.64

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cl.Cl.Fc1ccc(-c2cc(-c3cnc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4c3)ccc2O[C@H]2CCNC2)cc1

Standard InChI:  InChI=1S/C35H30F3N3O2.2ClH/c36-26-5-1-21(2-6-26)29-14-22(4-8-34(29)42-27-9-11-39-19-27)25-13-24-15-30(23-3-7-31(37)32(38)16-23)35(17-33(24)41-18-25)43-28-10-12-40-20-28;;/h1-8,13-18,27-28,39-40H,9-12,19-20H2;2*1H/t27-,28-;;/m0../s1

Standard InChI Key:  VUTWFLJLRXLDDV-QLBXQKMFSA-N

Molfile:  

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M  END

Associated Targets(Human)

CTNNB1 Tchem beta-catenin-B-cell lymphoma 9 protein complex (525 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW480 (6023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 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: 581.64Molecular Weight (Monoisotopic): 581.2290AlogP: 7.13#Rotatable Bonds: 7
Polar Surface Area: 55.41Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 10.59CX LogP: 6.35CX LogD: 0.90
Aromatic Rings: 5Heavy Atoms: 43QED Weighted: 0.21Np Likeness Score: -0.57

References

1. Zhang M,Wang Z,Zhang Y,Guo W,Ji H.  (2018)  Structure-Based Optimization of Small-Molecule Inhibitors for the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction.,  61  (7): [PMID:29566337] [10.1021/acs.jmedchem.8b00068]

Source