SID4255708

ID: ALA1602711

Cas Number: 6103-82-8

PubChem CID: 719923

Max Phase: Preclinical

Molecular Formula: C12H13NO2S2

Molecular Weight: 267.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)CSc1nc2ccccc2s1

Standard InChI:  InChI=1S/C12H13NO2S2/c1-8(2)15-11(14)7-16-12-13-9-5-3-4-6-10(9)17-12/h3-6,8H,7H2,1-2H3

Standard InChI Key:  WCMLSZGTZCUCPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.1731    0.2477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -0.9853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -0.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -1.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  8  1  0
  2  8  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 14  2  0
  5  7  1  0
  5  8  2  0
  6  7  1  0
  6  9  2  0
  7 10  2  0
  9 11  1  0
 10 12  1  0
 11 12  2  0
 13 14  1  0
 15 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602711

   Propan-2-yl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

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: 267.38

Molecular Weight (Monoisotopic): 267.0388

AlogP: 3.34

#Rotatable Bonds: 4

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.04

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -2.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays