SID57262035

ID: ALA2141816

PubChem CID: 5080922

Max Phase: Preclinical

Molecular Formula: C24H29ClN2O9S

Molecular Weight: 557.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H29ClN2O9S/c1-32-20-12-16(13-21(33-2)24(20)34-3)4-7-23(29)36-15-22(28)26-19-14-17(5-6-18(19)25)37(30,31)27-8-10-35-11-9-27/h5-6,12-14H,4,7-11,15H2,1-3H3,(H,26,28)

Standard InChI Key:  HTQIELOGNQEJPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -4.1838   12.6012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110    9.7336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521   10.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1150   10.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0983    5.2328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499    7.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    5.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1068    8.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    9.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8138   10.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122    9.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   10.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8190   11.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210   11.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5226   12.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4037    7.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8056    7.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3994    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8014    5.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    8.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2  3  2  0
  2  4  2  0
  2 12  1  0
  2 14  1  0
  5 28  1  0
  5 29  1  0
  6 22  1  0
  6 35  1  0
  7 23  1  0
  7 36  1  0
  8 24  1  0
  8 37  1  0
  9 32  1  0
  9 34  1  0
 10 30  2  0
 11 34  2  0
 12 20  1  0
 12 21  1  0
 13 16  1  0
 13 30  1  0
 14 15  1  0
 14 17  2  0
 15 16  2  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
 20 28  1  0
 21 29  1  0
 22 23  2  0
 22 24  1  0
 23 26  1  0
 24 27  2  0
 25 26  2  0
 25 27  1  0
 25 31  1  0
 30 32  1  0
 31 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2141816

   [2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

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: 557.02

Molecular Weight (Monoisotopic): 556.1282

AlogP: 2.50

#Rotatable Bonds: 11

Polar Surface Area: 129.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.58

CX Basic pKa: ┄

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays