N-(biphenyl-2-yl)-2-chlorobenzamide

ID: ALA2272612

PubChem CID: 796415

Max Phase: Preclinical

Molecular Formula: C19H14ClNO

Molecular Weight: 307.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1-c1ccccc1)c1ccccc1Cl

Standard InChI:  InChI=1S/C19H14ClNO/c20-17-12-6-4-11-16(17)19(22)21-18-13-7-5-10-15(18)14-8-2-1-3-9-14/h1-13H,(H,21,22)

Standard InChI Key:  ABZKCVOAZRCEHA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   36.4049   -5.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4037   -6.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1118   -6.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8214   -6.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8186   -5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1100   -5.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1134   -7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4040   -8.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4035   -8.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1116   -9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8218   -8.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8188   -8.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6957   -6.9231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9883   -6.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2803   -6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9890   -5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5737   -6.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8662   -6.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8648   -7.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5769   -8.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2815   -7.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5760   -5.6927    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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  3  7  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 17 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272612

   N-[1,1'-biphenyl]-2-yl-2-chlorobenzamide

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: 307.78

Molecular Weight (Monoisotopic): 307.0764

AlogP: 5.26

#Rotatable Bonds: 3

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: -1.41

References

1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y.  (2011)  Structure-activity relationship of carboxin-related carboxamides as fungicide,  36  (3): [10.1584/jpestics.G10-70]

Source

Source(1):

• Scientific Literature