SID103905006

ID: ALA1983309

PubChem CID: 5057999

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O3S

Molecular Weight: 348.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(OC)c1

Standard InChI:  InChI=1S/C16H13ClN2O3S/c1-21-10-4-5-11(13(8-10)22-2)15(20)19-16-18-12-6-3-9(17)7-14(12)23-16/h3-8H,1-2H3,(H,18,19,20)

Standard InChI Key:  UNVKXVCDLOLPJE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.7845   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -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
    0.6411   -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
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    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
    1.3556    0.1271    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
   -3.1034   -0.6979    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
   -3.9284   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2  8  1  0
  2 10  1  0
  3 13  1  0
  3 22  1  0
  4 12  2  0
  5 20  1  0
  5 23  1  0
  6  9  1  0
  6 10  2  0
  7 10  1  0
  7 12  1  0
  8  9  1  0
  8 14  2  0
  9 15  2  0
 11 12  1  0
 11 13  1  0
 11 17  2  0
 13 19  2  0
 14 16  1  0
 15 18  1  0
 16 18  2  0
 17 21  1  0
 19 20  1  0
 20 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1983309

   N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide

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: 348.81

Molecular Weight (Monoisotopic): 348.0335

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 60.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.73

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -2.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays