4-(Cyclopropylmethoxy)benzamide

ID: ALA5198692

PubChem CID: 69813446

Max Phase: Preclinical

Molecular Formula: C11H13NO2

Molecular Weight: 191.23

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(OCC2CC2)cc1

Standard InChI:  InChI=1S/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13)

Standard InChI Key:  SEHBIQLFBDRLMB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4861    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.9354    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
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198692

   4-(Cyclopropylmethoxy)benzamide

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: 191.23

Molecular Weight (Monoisotopic): 191.0946

AlogP: 1.57

#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: ┄

CX Basic pKa: ┄

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -0.97

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