6-[(3-Chlorophenethyl)thio]-9H-purine

ID: ALA4756665

PubChem CID: 151822341

Max Phase: Preclinical

Molecular Formula: C13H11ClN4S

Molecular Weight: 290.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc(CCSc2ncnc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C13H11ClN4S/c14-10-3-1-2-9(6-10)4-5-19-13-11-12(16-7-15-11)17-8-18-13/h1-3,6-8H,4-5H2,(H,15,16,17,18)

Standard InChI Key:  SCWWIAUMSPJKBG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   42.2531  -18.8779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2520  -19.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9600  -20.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9583  -18.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6669  -18.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6717  -19.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4517  -19.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9291  -19.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4440  -18.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9558  -17.6519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   42.2469  -17.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5404  -17.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8315  -17.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8326  -16.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1245  -16.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4171  -16.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4221  -17.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1308  -17.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7171  -17.6722    0.0000 Cl  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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756665

   ---

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: 290.78

Molecular Weight (Monoisotopic): 290.0393

AlogP: 3.34

#Rotatable Bonds: 4

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: 9.92

CX Basic pKa: 3.59

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -1.52

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