SID17507632

ID: ALA3210452

PubChem CID: 135498031

Max Phase: Preclinical

Molecular Formula: C19H16N2O2S

Molecular Weight: 336.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)-c1nc(/N=C/c3ccccc3O)sc1CC2

Standard InChI:  InChI=1S/C19H16N2O2S/c1-23-14-8-6-12-7-9-17-18(15(12)10-14)21-19(24-17)20-11-13-4-2-3-5-16(13)22/h2-6,8,10-11,22H,7,9H2,1H3/b20-11+

Standard InChI Key:  IKIQEDZACVLUJI-RGVLZGJSSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.0746    1.1530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555    0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918    3.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    7.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    9.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    9.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 10  1  0
  2 14  1  0
  2 24  1  0
  3 19  1  0
  4  6  1  0
  4 10  2  0
  5 10  1  0
  5 17  2  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  7 12  2  0
  8 11  1  0
  9 13  1  0
  9 15  2  0
 11 13  1  0
 12 14  1  0
 14 16  2  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3210452

   ---

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: 336.42

Molecular Weight (Monoisotopic): 336.0932

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.79

CX Basic pKa: ┄

CX LogP: 5.46

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays