US9247759, 10-41

ID: ALA3984079

PubChem CID: 57422462

Max Phase: Preclinical

Molecular Formula: C13H15N5O3

Molecular Weight: 289.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1Cn1cc(N2C(=O)NC(C)C2=O)cn1

Standard InChI:  InChI=1S/C13H15N5O3/c1-7-11(9(3)21-16-7)6-17-5-10(4-14-17)18-12(19)8(2)15-13(18)20/h4-5,8H,6H2,1-3H3,(H,15,20)

Standard InChI Key:  QYWSTNQQAIFIRS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.4553   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    2.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    0.6589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6140   -1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9271   -2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0088   -1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -3.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1611   -3.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198   -2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  2  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 12 21  1  0
 21  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984079

   3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-5-methylimidazolidine-2,4-dione

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: 289.30

Molecular Weight (Monoisotopic): 289.1175

AlogP: 0.98

#Rotatable Bonds: 3

Polar Surface Area: 93.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 1.67

CX LogP: -0.15

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: -1.83

References

1.  (2016)  Identification of human T2R receptors that respond to bitter compounds that elicit the bitter taste in compositions, and the use thereof in assays to identify compounds that inhibit (block) bitter taste in compositions and use thereof, 

Source

Source(1):

• BindingDB Database