SID24819910

ID: ALA1346274

Cas Number: 344282-03-7

PubChem CID: 3567993

Max Phase: Preclinical

Molecular Formula: C13H10N2S

Molecular Weight: 226.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCSc1ncc(-c2ccccc2)cn1

Standard InChI:  InChI=1S/C13H10N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h1,3-7,9-10H,8H2

Standard InChI Key:  RCOXXSJDIHXWCP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.1884   -1.9038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -0.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -0.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884    3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -3.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1 14  1  0
  2  6  2  0
  2  7  1  0
  3  6  1  0
  3  8  2  0
  4  5  1  0
  4  7  2  0
  4  8  1  0
  5  9  2  0
  5 10  1  0
  9 11  1  0
 10 12  2  0
 11 13  2  0
 12 13  1  0
 14 15  1  0
 15 16  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA1346274

   5-Phenyl-2-(2-propynylsulfanyl)pyrimidine

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: 226.30

Molecular Weight (Monoisotopic): 226.0565

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.26

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.46

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays