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

ID: ALA4470225

PubChem CID: 117722686

Max Phase: Preclinical

Molecular Formula: C20H17Cl2N3O4S

Molecular Weight: 466.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C20H17Cl2N3O4S/c1-29-14-7-9-15(10-8-14)30(27,28)25-19-5-3-2-4-18(19)24-20(26)23-13-6-11-16(21)17(22)12-13/h2-12,25H,1H3,(H2,23,24,26)

Standard InChI Key:  KTECLDDPOWTCNQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.4409  -12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364  -11.9029    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275  -12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278  -11.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432  -11.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524  -11.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260  -10.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181  -10.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142  -10.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9226  -11.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310  -11.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031  -10.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524  -12.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608  -13.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679  -12.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532  -11.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465  -10.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508  -10.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619  -10.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -9.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2662  -10.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763  -10.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801  -10.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9578   -9.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -9.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -8.1979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3776   -9.0023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -9.4766    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
  4  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  9 12  1  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  6  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
 25 29  1  0
 12 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4470225

   1-(3,4-Dichlorophenyl)-3-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]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: 466.35

Molecular Weight (Monoisotopic): 465.0317

AlogP: 5.45

#Rotatable Bonds: 6

Polar Surface Area: 96.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.50

CX Basic pKa: ┄

CX LogP: 5.31

CX LogD: 5.09

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.84

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data