SID3716518

ID: ALA1600727

PubChem CID: 2085549

Max Phase: Preclinical

Molecular Formula: C16H11N3OS3

Molecular Weight: 357.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1

Standard InChI:  InChI=1S/C16H11N3OS3/c1-2-5-11(6-3-1)15-17-12(9-22-15)10-23-16-19-18-14(20-16)13-7-4-8-21-13/h1-9H,10H2

Standard InChI Key:  KMFIACHVJUAGQB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.2943   -2.3608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -4.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.1858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -1.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618   -1.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -4.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -4.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -3.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -4.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -6.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -5.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -6.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -6.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 14  1  0
  2 11  1  0
  2 15  1  0
  3 10  1  0
  3 19  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5  8  2  0
  6  9  2  0
  7 11  2  0
  7 12  1  0
  8 10  1  0
 10 16  2  0
 11 13  1  0
 12 14  1  0
 12 15  2  0
 13 17  2  0
 13 18  1  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 20  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1600727

   2-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

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: 357.49

Molecular Weight (Monoisotopic): 357.0064

AlogP: 5.21

#Rotatable Bonds: 5

Polar Surface Area: 51.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.00

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -2.90

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays