6-(azetidin-3-yloxy)-N-(6-(azetidin-3-yloxy)-4'-fluorobiphenyl-3-yl)-3',4'-difluorobiphenyl-3-carboxamide dihydrochloride

ID: ALA4585293

PubChem CID: 155562354

Max Phase: Preclinical

Molecular Formula: C31H28Cl2F3N3O3

Molecular Weight: 545.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cl.O=C(Nc1ccc(OC2CNC2)c(-c2ccc(F)cc2)c1)c1ccc(OC2CNC2)c(-c2ccc(F)c(F)c2)c1

Standard InChI:  InChI=1S/C31H26F3N3O3.2ClH/c32-21-5-1-18(2-6-21)26-13-22(7-10-30(26)40-24-16-36-17-24)37-31(38)20-4-9-29(39-23-14-35-15-23)25(11-20)19-3-8-27(33)28(34)12-19;;/h1-13,23-24,35-36H,14-17H2,(H,37,38);2*1H

Standard InChI Key:  XRQMNVDTXYYKLT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.9386   -5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358   -4.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -6.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9363   -6.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -3.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0541   -4.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -3.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6345   -3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571   -2.8519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364  -10.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632   -4.4884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -2.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291  -10.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5088   -2.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433  -10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326  -11.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222  -11.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9828   -9.6914    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
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  6 25  1  0
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 15 31  1  0
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 34 31  1  6
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 37 38  1  0
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 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 34  1  0
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: 545.56

Molecular Weight (Monoisotopic): 545.1926

AlogP: 5.39

#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: 8.85

CX LogP: 5.52

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -1.00

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