3-(3-chlorophenethoxy)benzamide

ID: ALA5092196

PubChem CID: 166632438

Max Phase: Preclinical

Molecular Formula: C15H14ClNO2

Molecular Weight: 275.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc(OCCc2cccc(Cl)c2)c1

Standard InChI:  InChI=1S/C15H14ClNO2/c16-13-5-1-3-11(9-13)7-8-19-14-6-2-4-12(10-14)15(17)18/h1-6,9-10H,7-8H2,(H2,17,18)

Standard InChI Key:  GMYCMBYPANJMRR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.5901   -7.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -8.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038   -9.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -8.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0174   -7.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -7.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -6.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128   -6.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5839   -6.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353   -9.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4491   -8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642   -9.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781   -8.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5919   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052   -8.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3043   -7.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5842   -7.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8738   -7.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0201   -9.1088    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5092196

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 275.74

Molecular Weight (Monoisotopic): 275.0713

AlogP: 3.06

#Rotatable Bonds: 5

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: 3.28

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -1.26

References

1. Huecas S, Araújo-Bazán L, Ruiz FM, Ruiz-Ávila LB, Martínez RF, Escobar-Peña A, Artola M, Vázquez-Villa H, Martín-Fontecha M, Fernández-Tornero C, López-Rodríguez ML, Andreu JM..  (2021)  Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.,  64  (9.0): [PMID:33908781] [10.1021/acs.jmedchem.0c02207]

Source

Source(1):

• Scientific Literature