SID49666386

ID: ALA2144495

Cas Number: 855423-32-4

PubChem CID: 5706800

Max Phase: Preclinical

Molecular Formula: C13H10N2O3

Molecular Weight: 242.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)/C=C/c1ccc(Oc2ncccn2)cc1

Standard InChI:  InChI=1S/C13H10N2O3/c16-12(17)7-4-10-2-5-11(6-3-10)18-13-14-8-1-9-15-13/h1-9H,(H,16,17)/b7-4+

Standard InChI Key:  APRNLMIZUQMXDA-QPJJXVBHSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -4.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    1.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4972    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  1  0
  2 18  2  0
  3 18  1  0
  4  7  2  0
  4 14  1  0
  5  7  1  0
  5 15  2  0
  6  9  2  0
  6 10  1  0
  8 11  2  0
  8 12  1  0
  8 13  1  0
  9 11  1  0
 10 12  2  0
 13 17  2  0
 14 16  2  0
 15 16  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144495

   3-[4-(2-Pyrimidinyloxy)phenyl]acrylic acid

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: 242.23

Molecular Weight (Monoisotopic): 242.0691

AlogP: 2.37

#Rotatable Bonds: 4

Polar Surface Area: 72.31

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.14

CX Basic pKa: 0.97

CX LogP: 2.39

CX LogD: -1.06

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -0.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays