SID99432288

ID: ALA1892400

PubChem CID: 46926573

Max Phase: Preclinical

Molecular Formula: C16H12N2O2S

Molecular Weight: 296.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Sc2c([N+](=O)[O-])cnc3ccccc23)cc1

Standard InChI:  InChI=1S/C16H12N2O2S/c1-11-6-8-12(9-7-11)21-16-13-4-2-3-5-14(13)17-10-15(16)18(19)20/h2-10H,1H3

Standard InChI Key:  YYSJFKDWIKXUPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 12  1  0
  2  5  1  0
  3  5  2  0
  4  9  1  0
  4 10  2  0
  5  8  1  0
  6  7  1  0
  6  8  2  0
  7  9  2  0
  7 11  1  0
  8 10  1  0
  9 13  1  0
 11 14  2  0
 12 16  2  0
 12 17  1  0
 13 15  2  0
 14 15  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
M  CHG  2   2  -1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA1892400

   4-(4-Methylphenyl)sulfanyl-3-nitroquinoline

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: 296.35

Molecular Weight (Monoisotopic): 296.0619

AlogP: 4.60

#Rotatable Bonds: 3

Polar Surface Area: 56.03

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.25

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays