1-(3-fluoro-4-(4-(4-fluorobenzoyl)piperazin-1-yl)phenyl)ethanone

ID: ALA4872245

PubChem CID: 697890

Max Phase: Preclinical

Molecular Formula: C19H18F2N2O2

Molecular Weight: 344.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(F)c1

Standard InChI:  InChI=1S/C19H18F2N2O2/c1-13(24)15-4-7-18(17(21)12-15)22-8-10-23(11-9-22)19(25)14-2-5-16(20)6-3-14/h2-7,12H,8-11H2,1H3

Standard InChI Key:  GTODBMTUYFVLJS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.6255   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6244   -2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3324   -3.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0421   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0393   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3306   -1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9199   -3.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2127   -2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5068   -3.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5019   -4.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2091   -4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9212   -4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9177   -1.5767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.7454   -1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4547   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7424   -0.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7923   -4.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0865   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7886   -5.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0937   -3.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3887   -2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6781   -3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6770   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3826   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9717   -2.7824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2  7  1  0
  1 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  2  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872245

   1-{3-Fluoro-4-[4-(4-fluorobenzoyl)piperazino]phenyl}-1-ethanone

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: 344.36

Molecular Weight (Monoisotopic): 344.1336

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.66

References

1.  (2020)  Inhibitors of GPR174 and Uses Thereof, 

2.  (2020)  Methods and Compositions for Treating Cancer, 

Source

Source(1):

• Patent Bioactivity Data