6-(3-aminopropyl)-4'-fluorobiphenyl-3-carboxamide hydrochloride

ID: ALA4557826

PubChem CID: 155554654

Max Phase: Preclinical

Molecular Formula: C16H18ClFN2O

Molecular Weight: 272.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.NCCCc1ccc(C(N)=O)cc1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C16H17FN2O.ClH/c17-14-7-5-12(6-8-14)15-10-13(16(19)20)4-3-11(15)2-1-9-18;/h3-8,10H,1-2,9,18H2,(H2,19,20);1H

Standard InChI Key:  CMKVOXARUIEUOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.7304   -7.3071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748   -6.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828   -6.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925   -6.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8896   -5.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -5.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958   -5.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0080   -5.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0054   -4.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911   -4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5884   -4.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7110   -4.1189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -7.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748   -8.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8902   -8.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786   -4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8826   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5891   -2.9011    0.0000 N   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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  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: 272.32

Molecular Weight (Monoisotopic): 272.1325

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 69.11

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 2.47

CX LogD: -0.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -0.42

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