2-(9H-purin-6-ylthio)-1-(4-bromophenyl)ethanone

ID: ALA4781617

PubChem CID: 873941

Max Phase: Preclinical

Molecular Formula: C13H9BrN4OS

Molecular Weight: 349.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CSc1ncnc2[nH]cnc12)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C13H9BrN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,15,16,17,18)

Standard InChI Key:  FJSCLTNZZSBMCX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.3805   -4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -5.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874   -6.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -4.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -4.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -5.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -4.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832   -3.6110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742   -3.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677   -3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -4.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -1.9912    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  1  0
 12 13  1  0
 12 14  2  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 13  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4781617

   1-(4-bromophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone

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: 349.21

Molecular Weight (Monoisotopic): 347.9680

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 71.53

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: 3.50

CX LogP: 2.62

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: -1.39

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