(R)-3-((5-(3-(Benzo[b]thiophen-6-yl)-4-(((S)-pyrrolidin-1-ium-3-yl)oxy)benzamido)-3'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-2-yl)oxy)-pyrrolidin-1-ium Chloride

ID: ALA4783692

PubChem CID: 162666435

Max Phase: Preclinical

Molecular Formula: C36H35Cl2N7O3S

Molecular Weight: 643.77

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1

Standard InChI:  InChI=1S/C36H33N7O3S.2ClH/c44-36(26-6-8-32(45-28-10-13-37-20-28)30(17-26)24-5-4-22-12-15-47-34(22)18-24)39-27-7-9-33(46-29-11-14-38-21-29)31(19-27)23-2-1-3-25(16-23)35-40-42-43-41-35;;/h1-9,12,15-19,28-29,37-38H,10-11,13-14,20-21H2,(H,39,44)(H,40,41,42,43);2*1H/t28-,29+;;/m0../s1

Standard InChI Key:  ATQXLHLDQNXZAH-KKXMJGKMSA-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
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: 643.77Molecular Weight (Monoisotopic): 643.2366AlogP: 6.15#Rotatable Bonds: 9
Polar Surface Area: 126.08Molecular Species: ZWITTERIONHBA: 9HBD: 4
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 5.90CX Basic pKa: 10.58CX LogP: 3.91CX LogD: 1.55
Aromatic Rings: 6Heavy Atoms: 47QED Weighted: 0.15Np Likeness Score: -1.01

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