N-[imino(phenyl)methyl]furan-3-carboxamide

ID: ALA389376

PubChem CID: 137629180

Max Phase: Preclinical

Molecular Formula: C12H10N2O2

Molecular Weight: 214.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(NC(=O)c1ccoc1)c1ccccc1

Standard InChI:  InChI=1S/C12H10N2O2/c13-11(9-4-2-1-3-5-9)14-12(15)10-6-7-16-8-10/h1-8H,(H2,13,14,15)

Standard InChI Key:  DWOPFBGJAQQZLH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.2608    1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    2.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA389376

   ---

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: 214.22

Molecular Weight (Monoisotopic): 214.0742

AlogP: 2.03

#Rotatable Bonds: 2

Polar Surface Area: 66.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: 3.70

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -0.47

References

1. Zanatta N, Alves SH, Coelho HS, Borchhardt DM, Machado P, Flores KM, da Silva FM, Spader TB, Santurio JM, Bonacorso HG, Martins MA..  (2007)  Synthesis, antimicrobial activity, and QSAR studies of furan-3-carboxamides.,  15  (5): [PMID:17240153] [10.1016/j.bmc.2007.01.003]

Source

Source(1):

• Scientific Literature