N-phenylfuran-3-carboxamide

ID: ALA2046762

Cas Number: 52109-86-1

PubChem CID: 12601213

Max Phase: Preclinical

Molecular Formula: C11H9NO2

Molecular Weight: 187.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1ccoc1

Standard InChI:  InChI=1S/C11H9NO2/c13-11(9-6-7-14-8-9)12-10-4-2-1-3-5-10/h1-8H,(H,12,13)

Standard InChI Key:  GSNFYOQDXZLILZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   13.8635   -4.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6885   -4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1002   -3.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880   -3.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8599   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519   -3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003   -2.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9271   -2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3394   -1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3416   -3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1572   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3279   -0.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6111   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9977   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  9 11  2  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2046762

   N-Phenylfuran-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: 187.20

Molecular Weight (Monoisotopic): 187.0633

AlogP: 2.53

#Rotatable Bonds: 2

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: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -1.08

References

1. Siiskonen A, Keurulainen L, Salin O, Kiuru P, Pohjala L, Vuorela P, Yli-Kauhaluoma J..  (2012)  Conformation study of 2-arylbenzimidazoles as inhibitors of Chlamydia pneumoniae growth.,  22  (14): [PMID:22695128] [10.1016/j.bmcl.2012.05.023]

Source

Source(1):

• Scientific Literature