4-(Cyclobutylmethoxy)benzamide

ID: ALA5186967

Chembl Id: CHEMBL5186967

PubChem CID: 67115989

Max Phase: Preclinical

Molecular Formula: C12H15NO2

Molecular Weight: 205.26

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(OCC2CCC2)cc1

Standard InChI:  InChI=1S/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)

Standard InChI Key:  BFGNGDGWDOFCPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186967

   4-(Cyclobutylmethoxy)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: 205.26

Molecular Weight (Monoisotopic): 205.1103

AlogP: 1.96

#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: 1.89

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: -0.87

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