4-(4-cyanophenoxy)benzamide

ID: ALA5184823

Cas Number: 1042780-52-8

PubChem CID: 28825079

Max Phase: Preclinical

Molecular Formula: C14H10N2O2

Molecular Weight: 238.25

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1

Standard InChI:  InChI=1S/C14H10N2O2/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-8H,(H2,16,17)

Standard InChI Key:  PQQFJYPJKKMNMX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.1435    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.8873    0.0000 N   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
  7  2  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 17 14  1  0
 17 18  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5184823

   Parp10-IN-2

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: 238.25

Molecular Weight (Monoisotopic): 238.0742

AlogP: 2.45

#Rotatable Bonds: 3

Polar Surface Area: 76.11

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.14

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature