SID4264672

ID: ALA1603994

PubChem CID: 2953346

Max Phase: Preclinical

Molecular Formula: C11H11N3S2

Molecular Weight: 249.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(SCC#N)c2c(C)c(C)sc2n1

Standard InChI:  InChI=1S/C11H11N3S2/c1-6-7(2)16-11-9(6)10(15-5-4-12)13-8(3)14-11/h5H2,1-3H3

Standard InChI Key:  QFZYPSDGDRFDCE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.3112   -2.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -2.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    2.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211   -1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 10  1  0
  2  9  1  0
  2 15  1  0
  3  7  2  0
  3 11  1  0
  4  9  1  0
  4 11  2  0
  5 16  3  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  8 10  2  0
  8 12  1  0
 10 13  1  0
 11 14  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603994

   [(2,5,6-Trimethylthieno[2,3-d]pyrimidin-4-yl)thio]acetonitrile

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: 249.36

Molecular Weight (Monoisotopic): 249.0394

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 49.57

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.40

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: -2.81

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays