4-(Cyclobutylmethoxy)-2-fluorobenzamide

ID: ALA5183715

PubChem CID: 168279139

Max Phase: Preclinical

Molecular Formula: C12H14FNO2

Molecular Weight: 223.25

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(OCC2CCC2)cc1F

Standard InChI:  InChI=1S/C12H14FNO2/c13-11-6-9(4-5-10(11)12(14)15)16-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H2,14,15)

Standard InChI Key:  VLOWWMKTNSPEAY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.5801    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    0.8251    0.0000 F   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
  6  5  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 13  9  1  0
 13 14  1  0
 15 14  1  0
  9 15  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5183715

   ---

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: 223.25

Molecular Weight (Monoisotopic): 223.1009

AlogP: 2.10

#Rotatable Bonds: 4

Polar Surface Area: 52.32

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.90

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.85

Np Likeness Score: -1.24

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