4-(Cyclohexylmethoxy)-2-fluorobenzamide

ID: ALA5198984

PubChem CID: 168286830

Max Phase: Preclinical

Molecular Formula: C14H18FNO2

Molecular Weight: 251.30

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(OCC2CCCCC2)cc1F

Standard InChI:  InChI=1S/C14H18FNO2/c15-13-8-11(6-7-12(13)14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H2,16,17)

Standard InChI Key:  LSOUNQHPJFJTGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.7874    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    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
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
  9 17  1  0
  3 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198984

   ---

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: 251.30

Molecular Weight (Monoisotopic): 251.1322

AlogP: 2.88

#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: 2.92

CX LogD: 2.92

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.16

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