2-amino-6-isopropyl-4-oxo-4H-chromene-3-carboxamide

ID: ALA2288727

PubChem CID: 14151514

Max Phase: Preclinical

Molecular Formula: C13H14N2O3

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2oc(N)c(C(N)=O)c(=O)c2c1

Standard InChI:  InChI=1S/C13H14N2O3/c1-6(2)7-3-4-9-8(5-7)11(16)10(12(14)17)13(15)18-9/h3-6H,15H2,1-2H3,(H2,14,17)

Standard InChI Key:  GECVFTJLNZTVTM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   18.0715   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0704   -8.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7851   -9.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7833   -7.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4986   -7.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4974   -8.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2142   -9.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9368   -8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9381   -7.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2166   -7.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6534   -7.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6500   -9.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6477   -9.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3656   -8.7178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2119   -9.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3556   -9.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6416   -8.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3550   -9.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  2  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288727

   2-Amino-4-oxo-6-propan-2-ylchromene-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: 246.27

Molecular Weight (Monoisotopic): 246.1004

AlogP: 1.60

#Rotatable Bonds: 2

Polar Surface Area: 99.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -0.14

References

1. KONISHI K, KURAGANO T, NOHARA A.  (1990)  Fungicidal Activity of 2-Aminochromone-3-carboxamides,  15  (2): [10.1584/jpestics.15.241]

Source

Source(1):

• Scientific Literature