N-(biphenyl-2-yl)-2-methylfuran-3-carboxamide

ID: ALA2272363

PubChem CID: 24244646

Max Phase: Preclinical

Molecular Formula: C18H15NO2

Molecular Weight: 277.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1occc1C(=O)Nc1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C18H15NO2/c1-13-15(11-12-21-13)18(20)19-17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-12H,1H3,(H,19,20)

Standard InChI Key:  KIELPTPTKHGXMU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   16.7345   -5.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7333   -6.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4414   -6.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1511   -6.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1482   -5.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4396   -5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4431   -7.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7336   -8.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7331   -8.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4412   -9.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1514   -8.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1484   -8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0253   -6.9314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3179   -6.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6099   -6.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   -5.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8420   -6.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3521   -7.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8225   -7.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031   -7.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6032   -5.8814    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
  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  1  0
 19 20  2  0
 20 15  1  0
 17 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272363

   2-methyl-N-(2-phenylphenyl)furan-3-carboxamide

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: 277.32

Molecular Weight (Monoisotopic): 277.1103

AlogP: 4.51

#Rotatable Bonds: 3

Polar Surface Area: 42.24

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: 4.05

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.26

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