2-(2-Bromo-phenylimino)-5-(quinolin-6-ylmethylene)-thiazolidin-4-one

ID: ALA3728543

PubChem CID: 136059521

Max Phase: Preclinical

Molecular Formula: C19H12BrN3OS

Molecular Weight: 410.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc2ncccc2c1

Standard InChI:  InChI=1S/C19H12BrN3OS/c20-14-5-1-2-6-16(14)22-19-23-18(24)17(25-19)11-12-7-8-15-13(10-12)4-3-9-21-15/h1-11H,(H,22,23,24)/b17-11-

Standard InChI Key:  GDRMNTFZVIQOBU-BOPFTXTBSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439   -0.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8101   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5644    0.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5644    1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108    2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178   -2.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5350   -3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0435   -3.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -4.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7652   -6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2566   -6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1414   -5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3345   -5.1373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0
  5  2  2  0
  2  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 16 17  2  0
 14 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3728543

   ---

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: 410.30

Molecular Weight (Monoisotopic): 408.9884

AlogP: 4.89

#Rotatable Bonds: 2

Polar Surface Area: 54.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.85

CX Basic pKa: 4.44

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.61

References

1.  (2010)  Chemical compounds, 

Source

Source(1):

• Patent Bioactivity Data