SID26666933

ID: ALA1495138

Cas Number: 405916-13-4

PubChem CID: 1561908

Max Phase: Preclinical

Molecular Formula: C18H16N2O3S2

Molecular Weight: 372.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\SC(=S)N(N(C)c3ccccc3)C2=O)ccc1O

Standard InChI:  InChI=1S/C18H16N2O3S2/c1-19(13-6-4-3-5-7-13)20-17(22)16(25-18(20)24)11-12-8-9-14(21)15(10-12)23-2/h3-11,21H,1-2H3/b16-11-

Standard InChI Key:  PZDVAWAKSMKKFS-WJDWOHSUSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.4868    2.1868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    3.4967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    0.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    1.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    2.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063    2.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    0.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    3.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    3.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    4.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    4.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 10  1  0
  2 10  2  0
  3  8  2  0
  4 15  1  0
  4 25  1  0
  5 18  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  0
  7 12  1  0
  7 17  1  0
  8  9  1  0
  9 11  2  0
 11 13  1  0
 12 19  2  0
 12 20  1  0
 13 14  1  0
 13 16  2  0
 14 15  2  0
 15 18  1  0
 16 21  1  0
 18 21  2  0
 19 22  1  0
 20 23  2  0
 22 24  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1495138

   (Z)-5-(4-hydroxy-3-methoxybenzylidene)-3-(methyl(phenyl)amino)-2-thioxothiazolidin-4-one

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: 372.47

Molecular Weight (Monoisotopic): 372.0602

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 53.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays