2-chloro-N-(2-methyl-2,3-dihydro-1H-inden-4-yl)nicotinamide

ID: ALA2286810

PubChem CID: 14535904

Max Phase: Preclinical

Molecular Formula: C16H15ClN2O

Molecular Weight: 286.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1Cc2cccc(NC(=O)c3cccnc3Cl)c2C1

Standard InChI:  InChI=1S/C16H15ClN2O/c1-10-8-11-4-2-6-14(13(11)9-10)19-16(20)12-5-3-7-18-15(12)17/h2-7,10H,8-9H2,1H3,(H,19,20)

Standard InChI Key:  SEQGNTGNNGRSBK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.5937   -9.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5925  -10.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006  -11.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0102  -10.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074   -9.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988   -9.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7136   -9.4946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7186  -11.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199  -11.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4257  -10.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1340  -11.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1307  -11.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8382  -12.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5462  -11.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8342  -10.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5450  -11.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1469  -10.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   -9.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9968   -9.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2101   -9.1175    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
  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
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286810

   2-chloro-N-(2-methyl-2,3-dihydro-1H-inden-4-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: 286.76

Molecular Weight (Monoisotopic): 286.0873

AlogP: 3.72

#Rotatable Bonds: 2

Polar Surface Area: 41.99

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: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.36

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