4'-fluoro-N-(4'-fluoro-6-((S)-pyrrolidin-3-yloxy)biphenyl-3-yl)-6-((S)-pyrrolidin-3-yloxy)biphenyl-3-carboxamide dihydrochloride

ID: ALA4460584

PubChem CID: 155528041

Max Phase: Preclinical

Molecular Formula: C33H33Cl2F2N3O3

Molecular Weight: 555.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1

Standard InChI:  InChI=1S/C33H31F2N3O3.2ClH/c34-24-6-1-21(2-7-24)29-17-23(5-11-31(29)40-27-13-15-36-19-27)33(39)38-26-10-12-32(41-28-14-16-37-20-28)30(18-26)22-3-8-25(35)9-4-22;;/h1-12,17-18,27-28,36-37H,13-16,19-20H2,(H,38,39);2*1H/t27-,28-;;/m0../s1

Standard InChI Key:  FIAGMVUVTLWBKV-QLBXQKMFSA-N

Molfile:  

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 555.63

Molecular Weight (Monoisotopic): 555.2333

AlogP: 6.03

#Rotatable Bonds: 8

Polar Surface Area: 71.62

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.58

CX LogP: 5.50

CX LogD: 0.05

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -0.66

References

1.  (2018)  Substituted n-([1,1''-biphenyl]-3-yl)-[1,1''-biphenyl]-3-carboxamide analogs as inhibitors for beta-catenin/b-cell lymphoma 9 interactions, 

Source

Source(1):

• Patent Bioactivity Data