SID49644738

ID: ALA1531686

PubChem CID: 776319

Max Phase: Preclinical

Molecular Formula: C17H14N2O3S

Molecular Weight: 326.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1

Standard InChI:  InChI=1S/C17H14N2O3S/c1-11-7-9-12(10-8-11)23-16-13-5-3-4-6-14(13)18(2)17(20)15(16)19(21)22/h3-10H,1-2H3

Standard InChI Key:  YPRWBCIJAZDVIK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.6917    0.1092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    2.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    1.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    2.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    2.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    3.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 14  1  0
  2 11  2  0
  3  6  1  0
  4  6  2  0
  5 10  1  0
  5 11  1  0
  5 16  1  0
  6  9  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
  8 12  2  0
  9 11  1  0
 10 13  2  0
 12 15  1  0
 13 17  1  0
 14 18  2  0
 14 19  1  0
 15 17  2  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
 22 23  1  0
M  CHG  2   3  -1   6   1
M  END

Alternative Forms

1. Parent:

   

   ALA1531686

   1-Methyl-4-[(4-methylphenyl)thio]-3-nitro-2-quinolinone

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: 326.38

Molecular Weight (Monoisotopic): 326.0725

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 65.14

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays