SID103076186

ID: ALA1999655

PubChem CID: 40147037

Max Phase: Preclinical

Molecular Formula: C22H23N3O7S

Molecular Weight: 473.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccc(C#N)cc1

Standard InChI:  InChI=1S/C22H23N3O7S/c1-16-2-7-19(33(28,29)25-8-10-30-11-9-25)12-20(16)24-21(26)14-32-22(27)15-31-18-5-3-17(13-23)4-6-18/h2-7,12H,8-11,14-15H2,1H3,(H,24,26)

Standard InChI Key:  XYVKSMAEHCCFLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -5.2834   -1.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -2.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8709   -0.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4268   -0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -2.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613   -1.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9978   -1.2235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255   -1.6360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9965   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5758   -2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  9  1  0
  1 12  1  0
  4 20  1  0
  4 21  1  0
  5 22  2  0
  6 24  1  0
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  7 25  1  0
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  9 19  1  0
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 18 20  1  0
 19 21  1  0
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 25 29  2  0
 25 30  1  0
 26 28  1  0
 27 31  2  0
 27 32  1  0
 27 33  1  0
 29 31  1  0
 30 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1999655

   [2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.51

Molecular Weight (Monoisotopic): 473.1257

AlogP: 1.45

#Rotatable Bonds: 8

Polar Surface Area: 135.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.59

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -2.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays