N-(2-{N'-[2-(4-fluorophenyl)acetyl]hydrazino}-2-oxoethyl)-4-methylbenzenesulfonamide

ID: ALA4435497

PubChem CID: 71696139

Max Phase: Preclinical

Molecular Formula: C17H18FN3O4S

Molecular Weight: 379.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)Cc2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C17H18FN3O4S/c1-12-2-8-15(9-3-12)26(24,25)19-11-17(23)21-20-16(22)10-13-4-6-14(18)7-5-13/h2-9,19H,10-11H2,1H3,(H,20,22)(H,21,23)

Standard InChI Key:  BUNPHYXRLQMBLN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.0074  -14.7301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.5984  -15.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2987  -14.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7141  -14.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4233  -14.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1295  -14.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1264  -13.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8388  -14.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2969  -13.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5891  -13.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8852  -13.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8936  -14.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6020  -14.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1741  -13.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5449  -14.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2542  -14.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9603  -14.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6696  -14.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2572  -15.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6702  -15.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3787  -15.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0858  -15.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0801  -14.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3711  -14.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7956  -15.9272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 12 15  1  0
  9 16  1  0
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 19 21  2  0
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 23 24  1  0
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 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4435497

   N-[2-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide

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: 379.41

Molecular Weight (Monoisotopic): 379.1002

AlogP: 0.80

#Rotatable Bonds: 6

Polar Surface Area: 104.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: ┄

CX LogP: 1.38

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.90

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data