3-Bromo-N-phenylbenzamide

ID: ALA4292251

Cas Number: 63710-33-8

PubChem CID: 853652

Product Number: B185729, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H10BrNO

Molecular Weight: 276.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cccc(Br)c1

Standard InChI:  InChI=1S/C13H10BrNO/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,(H,15,16)

Standard InChI Key:  SAGPZJDZARMYKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2290  -15.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278  -16.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -17.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456  -16.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6427  -15.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341  -15.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489  -15.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581  -15.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643  -15.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612  -16.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720  -15.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1776  -15.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1750  -14.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -14.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580  -14.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548  -13.5099    0.0000 Br  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
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4292251

   3-Bromo-N-phenylbenzamide

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: 276.13

Molecular Weight (Monoisotopic): 274.9946

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.89

Np Likeness Score: -1.63

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