2-chloro-N-(2,3-dihydrobenzofuran-7-yl)nicotinamide

ID: ALA2286819

PubChem CID: 76320111

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O2

Molecular Weight: 274.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc2c1OCC2)c1cccnc1Cl

Standard InChI:  InChI=1S/C14H11ClN2O2/c15-13-10(4-2-7-16-13)14(18)17-11-5-1-3-9-6-8-19-12(9)11/h1-5,7H,6,8H2,(H,17,18)

Standard InChI Key:  IIVULFWMWXTCGA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.1748  -18.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737  -19.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817  -19.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914  -19.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886  -18.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800  -18.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947  -18.0545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2998  -19.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010  -20.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068  -19.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152  -19.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118  -20.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193  -20.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274  -20.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4154  -19.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262  -19.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280  -19.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891  -18.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779  -18.4816    0.0000 O   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
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 16  1  0
 15 11  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286819

   2-chloro-N-(2,3-dihydro-1-benzofuran-7-yl)pyridine-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: 274.71

Molecular Weight (Monoisotopic): 274.0509

AlogP: 2.92

#Rotatable Bonds: 2

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -1.42

References

1. ODA M, SASAKI N, SAKAKI T, NONAKA N, YAMAGISHI K, TOMITA H.  (1992)  Structure-Activity Relationships of 2-Chloropyridine-3-carboxamide Fungicides,  17  (2): [10.1584/jpestics.17.2_91]

Source

Source(1):

• Scientific Literature