SID57264977

ID: ALA1602882

PubChem CID: 8518817

Max Phase: Preclinical

Molecular Formula: C16H16N2O5S

Molecular Weight: 348.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1O

Standard InChI:  InChI=1S/C16H16N2O5S/c1-23-15-6-3-11(9-14(15)19)18-24(21,22)12-4-5-13-10(8-12)2-7-16(20)17-13/h3-6,8-9,18-19H,2,7H2,1H3,(H,17,20)

Standard InChI Key:  NFKXVFUDTIDSEF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.1548    1.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -1.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    3.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    1.2885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    3.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -2.4240    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 19  1  0
  4 24  1  0
  5 18  1  0
  6 21  2  0
  7 13  1  0
  8 11  1  0
  8 21  1  0
  9 12  1  0
  9 14  2  0
 10 11  1  0
 10 12  2  0
 10 16  1  0
 11 15  2  0
 13 17  1  0
 13 20  2  0
 14 15  1  0
 16 23  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 20 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602882

   N-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide

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: 2.09

#Rotatable Bonds: 4

Polar Surface Area: 104.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.96

CX Basic pKa: ┄

CX LogP: 1.54

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays