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

ID: ALA4524239

PubChem CID: 32545290

Max Phase: Preclinical

Molecular Formula: C16H17Cl2N3O4S

Molecular Weight: 418.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C16H17Cl2N3O4S/c1-25-12-3-5-13(6-4-12)26(23,24)20-9-8-19-16(22)21-11-2-7-14(17)15(18)10-11/h2-7,10,20H,8-9H2,1H3,(H2,19,21,22)

Standard InChI Key:  YPLGJYFPAOSWPH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.0199  -29.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155  -28.5068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065  -29.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068  -28.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222  -28.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314  -28.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376  -28.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468  -28.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530  -28.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050  -27.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971  -26.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932  -27.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016  -28.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100  -28.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821  -26.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622  -28.4942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5684  -28.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499  -27.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760  -28.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9817  -28.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790  -27.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2648  -26.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5620  -27.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753  -26.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6846  -26.8505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6907  -28.4871    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
 15 24  1  0
 21 25  1  0
 20 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524239

   1-(3,4-Dichlorophenyl)-3-[2-[(4-methoxyphenyl)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: 418.30

Molecular Weight (Monoisotopic): 417.0317

AlogP: 3.10

#Rotatable Bonds: 7

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.45

CX Basic pKa: ┄

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -2.02

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data