4-(1,3-Thiazol-5-ylmethoxy)benzamide

ID: ALA5185078

PubChem CID: 142600514

Max Phase: Preclinical

Molecular Formula: C11H10N2O2S

Molecular Weight: 234.28

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(OCc2cncs2)cc1

Standard InChI:  InChI=1S/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14)

Standard InChI Key:  QVXUTHMJYRUHJT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.7102    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -0.8244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  2  0
 16 15  1  0
 12 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5185078

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.28

Molecular Weight (Monoisotopic): 234.0463

AlogP: 1.82

#Rotatable Bonds: 4

Polar Surface Area: 65.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.41

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.88

Np Likeness Score: -1.36

References

1. Nizi MG, Maksimainen MM, Murthy S, Massari S, Alaviuhkola J, Lippok BE, Sowa ST, Galera-Prat A, Prunskaite-Hyyryläinen R, Lüscher B, Korn P, Lehtiö L, Tabarrini O..  (2022)  Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.,  237  [PMID:35500474] [10.1016/j.ejmech.2022.114362]

Source

Source(1):

• Scientific Literature