SID24275909

ID: ALA1564556

PubChem CID: 2142165

Max Phase: Preclinical

Molecular Formula: C21H17NO2S

Molecular Weight: 347.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2csc(-c3cc4ccccc4oc3=O)n2)cc1C

Standard InChI:  InChI=1S/C21H17NO2S/c1-12-8-14(3)16(9-13(12)2)18-11-25-20(22-18)17-10-15-6-4-5-7-19(15)24-21(17)23/h4-11H,1-3H3

Standard InChI Key:  YHNRTYPHRLHITQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.0616    2.3250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    1.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -1.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877    3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 13  1  0
  2  9  1  0
  2 11  1  0
  3  9  2  0
  4  6  2  0
  4  7  1  0
  5  6  1  0
  5  9  1  0
  5 12  2  0
  7  8  1  0
  7 13  2  0
  8 14  1  0
  8 15  2  0
 10 11  2  0
 10 12  1  0
 10 18  1  0
 11 20  1  0
 14 19  2  0
 14 23  1  0
 15 16  1  0
 16 17  2  0
 16 24  1  0
 17 19  1  0
 17 25  1  0
 18 21  2  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1564556

   3-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-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: 347.44

Molecular Weight (Monoisotopic): 347.0980

AlogP: 5.51

#Rotatable Bonds: 2

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays