SID852877

ID: ALA1604556

PubChem CID: 655522

Max Phase: Preclinical

Molecular Formula: C12H10Cl2N2O3S

Molecular Weight: 333.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1

Standard InChI:  InChI=1S/C12H10Cl2N2O3S/c1-2-18-10(17)6-20-12-16-15-11(19-12)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3

Standard InChI Key:  XJUATJBQCZPMSW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.1916   -2.9834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -1.8210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -2.1661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316   -2.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431   -1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259   -0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819   -1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 15  1  0
  3 12  1  0
  3 17  1  0
  4  9  1  0
  4 12  1  0
  5 18  1  0
  5 19  1  0
  6 18  2  0
  7  8  1  0
  7  9  2  0
  8 12  2  0
  9 10  1  0
 10 11  1  0
 10 13  2  0
 11 14  2  0
 13 16  1  0
 14 15  1  0
 15 16  2  0
 17 18  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604556

   2-[[5-(2,4-Dichlorophenyl)-1,3,4-oxadiazol-2-yl]thio]acetic acid ethyl ester

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: 333.20

Molecular Weight (Monoisotopic): 331.9789

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 65.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

2.  (2015)  Methods and compositions for inhibiting rho/mrtf-mediated diseases and conditions, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data