1-(4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl)-4-(phenylsulfonyl)piperazine

ID: ALA4851095

PubChem CID: 2885277

Max Phase: Preclinical

Molecular Formula: C22H27FN4O4S

Molecular Weight: 462.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1

Standard InChI:  InChI=1S/C22H27FN4O4S/c1-17-7-9-24(10-8-17)20-16-21(22(27(28)29)15-19(20)23)25-11-13-26(14-12-25)32(30,31)18-5-3-2-4-6-18/h2-6,15-17H,7-14H2,1H3

Standard InChI Key:  FCGVKUNPJHYYTC-UHFFFAOYSA-N

Molfile:  

 
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   45.4151   -5.3785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   45.0023   -6.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1351   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.5622   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.7041   -4.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   43.9893   -3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2772   -2.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2740   -1.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.9931   -2.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1328   -4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2751   -5.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8444   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5592   -4.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5615   -4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8430   -3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1311   -4.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  23   1  25  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4851095

   1-(Benzenesulfonyl)-4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine

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: 462.55

Molecular Weight (Monoisotopic): 462.1737

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 87.00

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.83

References

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

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

Source

Source(1):

• Patent Bioactivity Data