N-(3-Chlorophenyl)-2-methoxybenzamide

ID: ALA4292443

Cas Number: 54979-76-9

PubChem CID: 531914

Max Phase: Preclinical

Molecular Formula: C14H12ClNO2

Molecular Weight: 261.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C14H12ClNO2/c1-18-13-8-3-2-7-12(13)14(17)16-11-6-4-5-10(15)9-11/h2-9H,1H3,(H,16,17)

Standard InChI Key:  RLDGBZWAIDMLAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   31.6338  -21.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6326  -22.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3407  -22.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0504  -22.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0475  -21.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3389  -20.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7537  -20.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4629  -21.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1691  -20.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4660  -22.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8768  -21.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5824  -20.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5798  -20.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8656  -19.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1628  -20.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3405  -23.4164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.8778  -22.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5860  -22.5848    0.0000 C   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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  3 16  1  0
 11 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4292443

   N-(3-chlorophenyl)-2-methoxybenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 261.71

Molecular Weight (Monoisotopic): 261.0557

AlogP: 3.60

#Rotatable Bonds: 3

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -1.77

References

1. Kunkle T, Abdeen S, Salim N, Ray AM, Stevens M, Ambrose AJ, Victorino J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2018)  Hydroxybiphenylamide GroEL/ES Inhibitors Are Potent Antibacterials against Planktonic and Biofilm Forms of Staphylococcus aureus.,  61  (23): [PMID:30392371] [10.1021/acs.jmedchem.8b01293]

Source

Source(1):

• Scientific Literature