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

ID: ALA4847967

PubChem CID: 2877494

Max Phase: Preclinical

Molecular Formula: C19H27FN4O3

Molecular Weight: 378.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1

Standard InChI:  InChI=1S/C19H27FN4O3/c1-3-19(25)23-10-8-22(9-11-23)17-13-16(15(20)12-18(17)24(26)27)21-6-4-14(2)5-7-21/h12-14H,3-11H2,1-2H3

Standard InChI Key:  AMJZWDOOGCYVHS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.0530  -11.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7677  -11.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4841  -11.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4812  -10.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7659   -9.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3418  -11.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6279  -11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9153  -11.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9104  -12.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6243  -12.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3432  -12.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3396   -9.9575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.1991  -11.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1961  -12.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9071  -12.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6233  -12.4343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6240  -11.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9085  -11.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1962   -9.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1932   -9.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9122  -10.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3368  -12.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3349  -13.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0521  -12.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7656  -12.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1941  -12.8343    0.0000 C   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
  4 14  1  0
 14 15  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
  5 20  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10 27  1  0
M  CHG  2  20   1  22  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4847967

   1-{4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl}propan-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: 378.45

Molecular Weight (Monoisotopic): 378.2067

AlogP: 3.03

#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: 3.18

CX LogD: 3.18

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.62

References

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

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

Source

Source(1):

• Patent Bioactivity Data