1-(4-(4-fluoro-5-(2-methylpiperidin-1-yl)-2-nitrophenyl)piperazin-1-yl)-2-methylpropan-1-one

ID: ALA4856879

PubChem CID: 2947216

Max Phase: Preclinical

Molecular Formula: C20H29FN4O3

Molecular Weight: 392.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)N1CCN(c2cc(N3CCCCC3C)c(F)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C20H29FN4O3/c1-14(2)20(26)23-10-8-22(9-11-23)18-13-17(16(21)12-19(18)25(27)28)24-7-5-4-6-15(24)3/h12-15H,4-11H2,1-3H3

Standard InChI Key:  PWQVJYBPEORIEO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   20.2119   -6.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9332   -3.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9320   -4.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6466   -4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3626   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3598   -3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6448   -3.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2211   -4.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5075   -4.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7951   -4.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7902   -5.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5038   -6.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2224   -5.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2190   -3.2362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0775   -4.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0745   -5.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7852   -6.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5011   -5.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5018   -4.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7865   -4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0746   -3.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0714   -2.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7902   -3.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9294   -5.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6387   -6.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9320   -4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359   -6.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2088   -6.9469    0.0000 O   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
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  3  8  1  0
  2 14  1  0
  5 15  1  0
 15 16  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 21 23  1  0
  6 21  1  0
 18  1  1  0
  1 24  1  0
 24 25  1  0
 26 24  1  0
 13 27  1  0
  1 28  2  0
M  CHG  2  21   1  23  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4856879

   1-[4-[4-Fluoro-5-(2-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one

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: 392.48

Molecular Weight (Monoisotopic): 392.2224

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 69.93

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.58

References

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

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

Source

Source(1):

• Patent Bioactivity Data