4-[(9H-Purin-6-ylthio)methyl]-benzenemethanol

ID: ALA4745322

PubChem CID: 112630461

Max Phase: Preclinical

Molecular Formula: C13H12N4OS

Molecular Weight: 272.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OCc1ccc(CSc2ncnc3[nH]cnc23)cc1

Standard InChI:  InChI=1S/C13H12N4OS/c18-5-9-1-3-10(4-2-9)6-19-13-11-12(15-7-14-11)16-8-17-13/h1-4,7-8,18H,5-6H2,(H,14,15,16,17)

Standard InChI Key:  NKCFNMFPDQVQIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   12.1285  -19.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274  -20.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354  -20.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8336  -19.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5422  -19.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5470  -20.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3271  -20.5728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8044  -19.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3193  -19.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8312  -18.2833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1223  -17.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4158  -18.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106  -17.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0046  -18.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0066  -19.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205  -19.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4236  -19.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007  -19.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912  -19.1144    0.0000 O   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
 15 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745322

   [4-(7H-purin-6-ylsulfanylmethyl)phenyl]methanol

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: 272.33

Molecular Weight (Monoisotopic): 272.0732

AlogP: 2.14

#Rotatable Bonds: 4

Polar Surface Area: 74.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: 3.54

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: -0.87

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