6-(4-bromophenylthio)-9H-purine

ID: ALA4760791

PubChem CID: 25330428

Max Phase: Preclinical

Molecular Formula: C11H7BrN4S

Molecular Weight: 307.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc(Sc2ncnc3[nH]cnc23)cc1

Standard InChI:  InChI=1S/C11H7BrN4S/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,13,14,15,16)

Standard InChI Key:  OJOSGFYMWCITJS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   32.1579  -26.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1568  -27.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8648  -27.7748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8631  -26.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5717  -26.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5765  -27.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3565  -27.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8339  -26.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3488  -26.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8606  -25.3202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.1517  -24.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1526  -24.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4445  -23.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7370  -24.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7421  -24.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4508  -25.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0276  -23.6961    0.0000 Br  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760791

   6-(4-Bromophenyl)sulfanyl-9h-purine

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: 307.18

Molecular Weight (Monoisotopic): 305.9575

AlogP: 3.27

#Rotatable Bonds: 2

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.86

CX Basic pKa: 2.95

CX LogP: 3.26

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -1.20

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