SID103904745

ID: ALA2006785

PubChem CID: 49830594

Max Phase: Preclinical

Molecular Formula: C17H10Cl2N2OS

Molecular Weight: 361.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2c(C#N)sc3ccc(Cl)c(Cl)c23)cc1

Standard InChI:  InChI=1S/C17H10Cl2N2OS/c1-9-2-4-10(5-3-9)17(22)21-16-13(8-20)23-12-7-6-11(18)15(19)14(12)16/h2-7H,1H3,(H,21,22)

Standard InChI Key:  ROPVGAMDOWWUTK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.3556   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 12  1  0
  3  9  1  0
  3 10  1  0
  4 15  2  0
  5  8  1  0
  5 15  1  0
  6 16  3  0
  7  8  1  0
  7  9  1  0
  7 11  2  0
  8 10  2  0
  9 13  2  0
 10 16  1  0
 11 12  1  0
 12 14  2  0
 13 14  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2006785

   N-(4,5-dichloro-2-cyano-1-benzothiophen-3-yl)-4-methylbenzamide

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: 361.25

Molecular Weight (Monoisotopic): 359.9891

AlogP: 5.64

#Rotatable Bonds: 2

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.72

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays