6-(2-aminoethoxy)-N-(6-(2-aminoethoxy)-4'-fluorobiphenyl-3-yl)-3',4'-difluorobiphenyl-3-carboxamide dihydrochloride

ID: ALA4472448

PubChem CID: 155535457

Max Phase: Preclinical

Molecular Formula: C29H28Cl2F3N3O3

Molecular Weight: 521.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCCOc1ccc(NC(=O)c2ccc(OCCN)c(-c3ccc(F)c(F)c3)c2)cc1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C29H26F3N3O3.2ClH/c30-21-5-1-18(2-6-21)24-17-22(7-10-28(24)38-14-12-34)35-29(36)20-4-9-27(37-13-11-33)23(15-20)19-3-8-25(31)26(32)16-19;;/h1-10,15-17H,11-14,33-34H2,(H,35,36);2*1H

Standard InChI Key:  LNUFJJAUSXORAT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.1275   -4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8344   -5.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441   -5.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   -4.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -6.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264   -6.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -6.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -3.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2407   -1.5680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416   -7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334   -8.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3704   -9.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6616   -8.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0853  -10.5463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474   -4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570   -3.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400   -3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626   -2.7858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5419  -10.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346  -10.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355  -11.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282  -11.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -4.4224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8913  -11.0171    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
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 10 15  1  0
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  6 28  1  0
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 30 31  2  0
 31 32  1  0
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 33 28  1  0
 31 34  1  0
 18 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 30 39  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: 521.54

Molecular Weight (Monoisotopic): 521.1926

AlogP: 5.37

#Rotatable Bonds: 10

Polar Surface Area: 99.60

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.58

CX LogP: 4.88

CX LogD: 1.17

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.11

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