N-(2-(3-(2,4-dichlorophenyl)ureido)phenyl)-2-p-tolylethenesulfonamide

ID: ALA4470393

PubChem CID: 155534329

Max Phase: Preclinical

Molecular Formula: C22H19Cl2N3O3S

Molecular Weight: 476.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C22H19Cl2N3O3S/c1-15-6-8-16(9-7-15)12-13-31(29,30)27-21-5-3-2-4-20(21)26-22(28)25-19-11-10-17(23)14-18(19)24/h2-14,27H,1H3,(H2,25,26,28)/b13-12+

Standard InChI Key:  DRVHBVFGRILQLC-OUKQBFOZSA-N

Molfile:  

 
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   31.2431  -13.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8387  -12.6830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4297  -13.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1300  -12.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5454  -12.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2546  -12.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2546  -13.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9630  -13.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6702  -13.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6644  -12.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9555  -12.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9487  -11.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6530  -11.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3641  -11.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6463  -10.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0684  -11.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7785  -11.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4823  -11.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4760  -10.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7600   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0591  -10.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3466   -9.8110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.1798   -9.7823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.4252  -12.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7146  -12.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7131  -11.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0033  -11.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2975  -11.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3060  -12.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0163  -12.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5864  -11.0833    0.0000 C   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
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  9 10  1  0
 10 11  2  0
 11  6  1  0
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 12 13  1  0
 13 14  1  0
 13 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 19 23  1  0
  4 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4470393

   ---

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: 476.39

Molecular Weight (Monoisotopic): 475.0524

AlogP: 6.36

#Rotatable Bonds: 6

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.60

CX Basic pKa: ┄

CX LogP: 6.20

CX LogD: 6.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.58

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data