N-[2-[3-(3,4-Dichlorophenyl)ureido]ethyl]-4-methylbenzenesulfonamide

ID: ALA4571134

PubChem CID: 32545070

Max Phase: Preclinical

Molecular Formula: C16H17Cl2N3O3S

Molecular Weight: 402.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C16H17Cl2N3O3S/c1-11-2-5-13(6-3-11)25(23,24)20-9-8-19-16(22)21-12-4-7-14(17)15(18)10-12/h2-7,10,20H,8-9H2,1H3,(H2,19,21,22)

Standard InChI Key:  KHLUWGIVHZEWSW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   40.7192  -10.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3148   -9.3317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.9058  -10.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6061   -8.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0215   -8.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.7307   -9.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4369   -8.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1462   -9.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8523   -8.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6043   -8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8965   -7.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1926   -8.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2010   -8.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9094   -9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4815   -7.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5616   -9.3191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.2677   -8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8492   -8.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.9753   -9.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6810   -8.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6783   -8.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9641   -7.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2614   -8.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3840   -7.6754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   47.3900   -9.3120    0.0000 Cl  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  1  0
  8  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
 16 17  1  0
  9 18  2  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 21 24  1  0
 20 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4571134

   1-(3,4-Dichlorophenyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea

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: 402.30

Molecular Weight (Monoisotopic): 401.0368

AlogP: 3.40

#Rotatable Bonds: 6

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.40

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -2.20

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data