2-(2-Dimethylamino-ethylimino)-5-quinolin-6-ylmethylene-thiazolidin-4-one

ID: ALA3730389

PubChem CID: 135524556

Max Phase: Preclinical

Molecular Formula: C17H18N4OS

Molecular Weight: 326.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC/N=C1/NC(=O)/C(=C/c2ccc3ncccc3c2)S1

Standard InChI:  InChI=1S/C17H18N4OS/c1-21(2)9-8-19-17-20-16(22)15(23-17)11-12-5-6-14-13(10-12)4-3-7-18-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,22)/b15-11-

Standard InChI Key:  BUABATYPAYQOMQ-PTNGSMBKSA-N

Molfile:  

     RDKit          2D

 23 25  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
   -7.1437   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -6.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7476   -7.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -6.0957    0.0000 C   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  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3730389

   ---

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: 326.43

Molecular Weight (Monoisotopic): 326.1201

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 57.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.81

CX Basic pKa: 8.12

CX LogP: 2.26

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.52

References

1.  (2010)  Chemical compounds, 

Source

Source(1):

• Patent Bioactivity Data