3-bromo-N-(3-chlorophenyl)-2-methoxybenzamide

ID: ALA4295129

PubChem CID: 145994296

Max Phase: Preclinical

Molecular Formula: C14H11BrClNO2

Molecular Weight: 340.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(Br)cccc1C(=O)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C14H11BrClNO2/c1-19-13-11(6-3-7-12(13)15)14(18)17-10-5-2-4-9(16)8-10/h2-8H,1H3,(H,17,18)

Standard InChI Key:  AWKNDZLXBMJPJB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   31.5265   -8.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5253   -9.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2334   -9.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9430   -9.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9402   -8.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2316   -8.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6464   -8.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3556   -8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0618   -8.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3587   -9.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7695   -8.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4751   -8.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4725   -7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7583   -6.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0555   -7.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2332  -10.6055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.7705   -9.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1842   -8.5447    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   36.4787   -9.7739    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
 12 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4295129

   ---

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: 340.60

Molecular Weight (Monoisotopic): 338.9662

AlogP: 4.36

#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: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.90

Np Likeness Score: -1.55

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