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

ID: ALA4585028

PubChem CID: 47032013

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)cc2Cl)cc1

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

Standard InChI Key:  AIJDNHWEAOPJGK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   40.3849  -15.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9805  -15.2171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.5715  -15.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2718  -14.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6872  -14.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3964  -15.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1026  -14.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8118  -15.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.5180  -14.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2700  -14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5622  -13.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8583  -14.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8667  -14.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5750  -15.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1471  -13.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2273  -15.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9334  -14.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5149  -13.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.6410  -15.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3467  -14.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3440  -13.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6298  -13.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9271  -13.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0496  -13.5609    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   45.6424  -16.0189    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
 19 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4585028

   1-(2,4-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: 10.39

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -2.25

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data