2-amino-N-(2-chlorophenyl)benzamide

ID: ALA3608802

Cas Number: 838-77-7

PubChem CID: 720820

Product Number: A590282, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O

Molecular Weight: 246.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccccc1C(=O)Nc1ccccc1Cl

Standard InChI:  InChI=1S/C13H11ClN2O/c14-10-6-2-4-8-12(10)16-13(17)9-5-1-3-7-11(9)15/h1-8H,15H2,(H,16,17)

Standard InChI Key:  WFSUBNNPXUDKAD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7985   -2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4995   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2004   -2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    0.4567    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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  2  0
  6 16  1  0
 10 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3608802

   2-Amino-N-(2-chlorophenyl)benzamide

Molecule Features

Natural Product: Yes

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: 246.70

Molecular Weight (Monoisotopic): 246.0560

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.15

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.54

References

1. Baugh SD, Pabba PK, Barbosa J, Coulter E, Desai U, Gay JP, Gopinathan S, Han Q, Hari R, Kimball SD, Nguyen HV, Ni CY, Powell DR, Smith A, Terranova KM, Wilson A, Yu XC, Lombardo VK..  (2015)  Design, synthesis, and in vivo activity of novel inhibitors of delta-5 desaturase for the treatment of metabolic syndrome.,  25  (18): [PMID:26235947] [10.1016/j.bmcl.2015.07.066]

Source

Source(1):

• Scientific Literature