SID134225027

ID: ALA2004013

PubChem CID: 1587974

Max Phase: Preclinical

Molecular Formula: C19H17N3OS2

Molecular Weight: 367.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2csc3nnc(SCCOc4ccccc4)n23)cc1

Standard InChI:  InChI=1S/C19H17N3OS2/c1-14-7-9-15(10-8-14)17-13-25-19-21-20-18(22(17)19)24-12-11-23-16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3

Standard InChI Key:  SUSDASYPMCOYOJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.2295    2.7287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    0.6092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -0.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    1.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    2.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    2.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    1.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 11  1  0
  2  9  1  0
  2 16  1  0
  3 18  1  0
  3 20  1  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5  8  2  0
  6  9  2  0
  7 10  1  0
  7 11  2  0
 10 12  2  0
 10 13  1  0
 12 14  1  0
 13 15  2  0
 14 17  2  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 24  2  0
 23 25  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004013

   5-(4-Methylphenyl)-3-(2-phenoxyethylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

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: 367.50

Molecular Weight (Monoisotopic): 367.0813

AlogP: 4.94

#Rotatable Bonds: 6

Polar Surface Area: 39.42

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -2.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays