SID49642307

ID: ALA1604255

PubChem CID: 771607

Max Phase: Preclinical

Molecular Formula: C16H16N2O5S

Molecular Weight: 348.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1

Standard InChI:  InChI=1S/C16H16N2O5S/c19-18(20)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(21,22)17-9-11-23-12-10-17/h1-8H,9-12H2

Standard InChI Key:  OKCBBLGORBRMID-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.6991   -0.4518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    5.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    5.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -1.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    5.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    3.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    3.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136   -2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -2.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  7  1  0
  1  9  1  0
  4 21  1  0
  4 22  1  0
  5  8  1  0
  6  8  2  0
  7 16  1  0
  7 17  1  0
  8 20  1  0
  9 11  2  0
  9 12  1  0
 10 13  1  0
 10 14  2  0
 10 15  1  0
 11 14  1  0
 12 15  2  0
 13 18  2  0
 13 19  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 24  2  0
 20 23  2  0
 20 24  1  0
M  CHG  2   5  -1   8   1
M  END

Alternative Forms

1. Parent:

   

   ALA1604255

   4-(4'-Nitro-biphenyl-4-sulfonyl)-morpholine

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: 348.38

Molecular Weight (Monoisotopic): 348.0780

AlogP: 2.28

#Rotatable Bonds: 4

Polar Surface Area: 89.75

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays