4-((9H-purin-6-ylthio)methyl)benzonitrile

ID: ALA4744159

PubChem CID: 386903

Max Phase: Preclinical

Molecular Formula: C13H9N5S

Molecular Weight: 267.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(CSc2ncnc3[nH]cnc23)cc1

Standard InChI:  InChI=1S/C13H9N5S/c14-5-9-1-3-10(4-2-9)6-19-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,6H2,(H,15,16,17,18)

Standard InChI Key:  OBWUGPIEJGQXCJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   36.1737  -12.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1726  -12.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8806  -13.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8789  -11.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5875  -12.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5923  -12.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3723  -13.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8497  -12.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3645  -11.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8764  -10.8172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.1675  -10.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4610  -10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7558  -10.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0498  -10.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0518  -11.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7657  -12.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4688  -11.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3491  -12.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6432  -12.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 19  3  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744159

   4-((9H-Purin-6-ylthio)methyl)benzonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 267.32

Molecular Weight (Monoisotopic): 267.0579

AlogP: 2.52

#Rotatable Bonds: 3

Polar Surface Area: 78.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: 3.54

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: -1.69

References

1. Rojas-Prats E,Martinez-Gonzalez L,Gonzalo-Consuegra C,Liachko NF,Perez C,Ramírez D,Kraemer BC,Martin-Requero Á,Perez DI,Gil C,de Lago E,Martinez A.  (2021)  Targeting nuclear protein TDP-43 by cell division cycle kinase 7 inhibitors: A new therapeutic approach for amyotrophic lateral sclerosis.,  210  [PMID:33139113] [10.1016/j.ejmech.2020.112968]

Source

Source(1):

• Scientific Literature