4-[(3-Bromobenzyl)thio]thieno[2,3-d]pyrimidine

ID: ALA4776679

PubChem CID: 24368506

Max Phase: Preclinical

Molecular Formula: C13H9BrN2S2

Molecular Weight: 337.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1cccc(CSc2ncnc3sccc23)c1

Standard InChI:  InChI=1S/C13H9BrN2S2/c14-10-3-1-2-9(6-10)7-18-13-11-4-5-17-12(11)15-8-16-13/h1-6,8H,7H2

Standard InChI Key:  MCYZZTKPRQNPAF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   41.2855   -4.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.2842   -4.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9991   -5.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.9973   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9949   -2.8872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   41.2791   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5660   -2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8540   -2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1413   -2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1433   -3.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8640   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5738   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7086   -4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7175   -4.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5071   -5.1949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.9862   -4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4926   -3.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4258   -2.4835    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  2  0
 13  4  2  0
  4  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776679

   4-[(3-Bromophenyl)methylsulfanyl]thieno[2,3-d]pyrimidine

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: 337.27

Molecular Weight (Monoisotopic): 335.9391

AlogP: 4.75

#Rotatable Bonds: 3

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.73

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -2.67

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